Title: | IP_files |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194145 |
Program: | Orca 4.0 - CURRENT |
Author: | Mukherjee, Madhubani |
Formula: | |
Calculation type: | Single point |
Method: | RHF HFFRAGMENTINTERACTION |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|
Value | Units | |
---|---|---|
Total Energy | -18158.43963682 | Eh |
Nuclear Repulsion | 142455.79272353 | Eh |
Electronic Energy | -160614.23236034 | Eh |
One Electron Energy | -310235.54224545 | Eh |
Two Electron Energy | 149621.30988511 | Eh |
Potential Energy | -35786.73273941 | Eh |
Kinetic Energy | 17628.29310260 | Eh |
Virial Ratio | 2.03007362 | |
CCSD Energy | -18161.92619934 | Eh |
T1 diagnostic | 0.003256980 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -5.09018 | 3.65898 | -1.43120 |
y | 9.66478 | 12.25643 | 21.92121 |
z | -56.88666 | 6.19434 | -50.69232 |
μ [Debye] | 140.42828 |
Total Energy | -18158.43963682 | Eh |
Nuclear Repulsion | 142455.79272353 | Eh |
CCSD Energy | -18161.92619934 | Eh |