JOB | SCF Converged
Bonding Energy (Summary)
Type |
Value |
Units |
Electrostatic Energy |
-2.446566 |
eV |
Kinetic Energy |
-6.328142 |
eV |
Coulomb (Steric+OrbInt) Energy |
7.954368 |
eV |
XC Energy |
-0.896919 |
eV |
Dispersion Energy |
-0.395362 |
eV |
Total Bonding Energy |
-2.112620 |
eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
|
|
Sum-of-Fragments: |
-0.00011305086977 |
Orthogonalized Fragments: |
0.00094279640168 |
SCF: |
0.00095751087881 |
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 |
2.82955447 |
-0.00066913 |
-0.00642736 |
0.006462 |
Quadrupole moment
XX |
YY |
ZZ |
XY |
XZ |
YZ |
-9.38511546 |
0.00188528 |
0.03671935 |
4.67689423 |
-0.00207782 |
4.70822123 |
S**2
|
exact |
expectation value |
Total S2 (S squared) |
3.75000000 |
3.75921878 |
Timing
Factor |
|
Cpu |
119.42795400 |
System |
5.52355300 |
Elapsed |
127.72269893 |