| 65 | 66 | 67 | 68 | 69 | 70 | 71 | 72 | 73 | 74 | 75 | 76 |
| The
interaction of the second lone pair donor orbital, 10, for F2 with the
antibonding acceptor orbital, 95, for C1-F3 is 30.3 kJ/mol. The interaction of the second lone pair donor orbital, 10, for F2 with the antibonding acceptor orbital, 96, for C1-F4 is 30.3 kJ/mol. The interaction of the third lone pair donor orbital, 11, for F2 with the lone pair acceptor orbital, 8, for C1 is 105. kJ/mol. The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 94, for C1-F2 is 30.3 kJ/mol. The interaction of the second lone pair donor orbital, 13, for F3 with the antibonding acceptor orbital, 96, for C1-F4 is 30.3 kJ/mol. The interaction of the third lone pair donor orbital, 14, for F3 with the lone pair acceptor orbital, 8, for C1 is 105. kJ/mol. The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 94, for C1-F2 is 30.3 kJ/mol. The interaction of the second lone pair donor orbital, 16, for F4 with the antibonding acceptor orbital, 95, for C1-F3 is 30.3 kJ/mol. The interaction of the third lone pair donor orbital, 17, for F4 with the lone pair acceptor orbital, 8, for C1 is 105. kJ/mol. Top of page. Molecular Orbital Energies The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v. Only the spin up electron orbital energies are given. 21 ----- 3.733 20 ----- 3.021 19 ----- 3.017 18 ----- -1.387 17 -^--- -3.995 16 -^-v- -10.79 15 -^-v- -11.59 14 -^-v- -11.59 13 -^-v- -11.92 12 -^-v- -11.92 11 -^-v- -14.12 10 -^-v- -15.51 9 -^-v- -15.52 8 -^-v- -17.71 7 -^-v- -31.55 6 -^-v- -31.55 5 -^-v- -33.22 4 -^-v- -272.5 3 -^-v- -657.7 2 -^-v- -657.7 1 -^-v- -657.7 Top of page. Total Electronic Energy The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule. Total electronic energy = -337.6670502303 Hartrees |
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