JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-2.103133 |
eV |
Kinetic Energy |
-7.556979 |
eV |
Coulomb (Steric+OrbInt) Energy |
8.453516 |
eV |
XC Energy |
-0.292659 |
eV |
Dispersion Energy |
-0.220179 |
eV |
Total Bonding Energy |
-1.719434 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00000743192542 |
Orthogonalized Fragments: |
0.00050833996270 |
SCF: |
0.00052008576676 |
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 |
2.25594474 |
0.01034152 |
0.17721660 |
0.177518 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-0.58677633 |
-0.04174405 |
-0.07454912 |
0.26397132 |
0.01892490 |
0.32280501 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75905566 |
Timing
Factor |
|
Cpu |
32.73761400 |
System |
2.51397000 |
Elapsed |
36.42334104 |