JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-1.941451 |
eV |
Kinetic Energy |
-8.655205 |
eV |
Coulomb (Steric+OrbInt) Energy |
9.237902 |
eV |
XC Energy |
-0.150924 |
eV |
Dispersion Energy |
0.000000 |
eV |
Total Bonding Energy |
-1.509677 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
0.00003451624733 |
Orthogonalized Fragments: |
0.00094983529345 |
SCF: |
0.00095853970516 |
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 |
-2.04869806 |
1.25026198 |
0.21580219 |
1.268750 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-9.86995761 |
15.96749864 |
2.10489721 |
-0.83017640 |
-1.66492038 |
10.70013401 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75932297 |
Timing
Factor |
|
Cpu |
84.96582500 |
System |
4.58321400 |
Elapsed |
91.80637312 |