JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-2.436419 |
eV |
Kinetic Energy |
-7.684843 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.186180 |
eV |
XC Energy |
-0.753466 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-1.688548 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
-0.00017308526580 |
Orthogonalized Fragments: |
0.00114555800982 |
SCF: |
0.00115935846563 |
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 |
2.69414448 |
0.11586516 |
0.00856558 |
0.116181 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-14.65550488 |
-0.92690876 |
-0.06789626 |
7.30552467 |
-0.03035360 |
7.34998021 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75917721 |
Timing
Factor |
|
Cpu |
98.27525100 |
System |
5.64270500 |
Elapsed |
106.27034307 |