JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-635.7777 |
eV |
Kinetic Energy |
-27.5348 |
eV |
Coulomb (Steric+OrbInt) Energy |
324.1704 |
eV |
XC Energy |
-590.2664 |
eV |
Dispersion Energy |
-16.0944 |
eV |
Total Bonding Energy |
-945.5029 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000000048573 |
Orthogonalized Fragments: |
0.00207032495381 |
SCF: |
0.00730403402082 |
MOs / SFO gross populations
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-6.95397118 |
-8.30579293 |
18.20703190 |
3.14021836 |
-4.48094963 |
3.81375282 |
Timing
Factor |
|
Cpu |
23801.48 |
System |
3744.89 |
Elapsed |
27674.49 |