JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-18.5299 |
eV |
Kinetic Energy |
16.1336 |
eV |
Coulomb (Steric+OrbInt) Energy |
14.5137 |
eV |
XC Energy |
-33.3605 |
eV |
Dispersion Energy |
-0.0126 |
eV |
Total Bonding Energy |
-21.2556 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033983 |
Orthogonalized Fragments: |
0.00002382827859 |
SCF: |
0.00005647860106 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-0.50158342 |
0.84401770 |
0.00000000 |
2.79018472 |
-0.00000000 |
-2.28860129 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
72.00000 |
72.05839 |
Timing
Factor |
|
Cpu |
62.82 |
System |
0.68 |
Elapsed |
65.01 |