GENERAL INFO
| Title: | 3-_layer_IP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194122 |
| Program: | Orca 4.0 - CURRENT |
| Author: | Mukherjee, Madhubani |
| Formula: | |
| Calculation type: | Single point |
| Method: | RHF HFFRAGMENTINTERACTION |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| 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 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| 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 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -18158.43963682 | Eh |
| Final Single Point Energy | -18161.92619935 | |
| Nuclear Repulsion | 142455.79272353 | Eh |
| CCSD Energy | -18161.92619934 | Eh |
Report data
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