GENERAL INFO
| Title: | SP_prod0-0beckm |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337885 |
| Program: | Orca 6.0.x - STABLE |
| Author: | Garcia Padilla, Eduardo |
| Formula: | CH2N |
| Calculation type: | Single point |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.083857 |
| C1 | N2 | 1.136888 |
| N2 | H4 | 1.015199 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -93.71441577836526 | Eh |
| Nuclear Repulsion | 29.43446085017109 | Eh |
| Electronic Energy | -123.14887255136605 | Eh |
| One Electron Energy | -179.27571604063743 | Eh |
| Two Electron Energy | 56.12684348927138 | Eh |
| Potential Energy | -186.99357717758187 | Eh |
| Kinetic Energy | 93.27916139921659 | Eh |
| Virial Ratio | 2.00466614807230 | |
| Dispersion correction | -0.000086918 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -93.71441578 | Eh |
| Final Single Point Energy | -93.7145027 | |
| Nuclear Repulsion | 29.43446085 | Eh |
| Dispersion correction | -0.000086918 | Eh |
Report data
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