JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-2.402587 |
eV |
Kinetic Energy |
-7.973315 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.338811 |
eV |
XC Energy |
-0.613003 |
eV |
Dispersion Energy |
-0.318173 |
eV |
Total Bonding Energy |
-1.968267 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
-0.00011074492889 |
Orthogonalized Fragments: |
0.00093600641990 |
SCF: |
0.00095043714701 |
MOs / SFO gross populations
MOs Energies
Orbital Energies, all Irreps, both Spins
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
X |
Y |
Z |
Total |
-0.01029034 |
-0.00877090 |
2.74024443 |
2.740258 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
6.40730161 |
0.00265585 |
0.06526906 |
6.44034955 |
0.08805534 |
-12.84765116 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75941755 |
Timing
Factor |
|
Cpu |
65.35513300 |
System |
3.92236500 |
Elapsed |
71.13609600 |