JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-21.9786 |
eV |
Kinetic Energy |
15.6497 |
eV |
Coulomb (Steric+OrbInt) Energy |
17.1344 |
eV |
XC Energy |
-33.0193 |
eV |
Dispersion Energy |
-0.0518 |
eV |
Total Bonding Energy |
-22.2655 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000033985 |
Orthogonalized Fragments: |
0.00002578720172 |
SCF: |
0.00002395693273 |
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 |
-4.30258738 |
0.00000000 |
0.00000000 |
4.35926763 |
-0.00000000 |
-0.05668025 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
6.00000 |
8.70333 |
Timing
Factor |
|
Cpu |
9.97 |
System |
0.34 |
Elapsed |
10.48 |