GENERAL INFO
| Title: | hymexazole_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452244 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C4H4NO2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | N3 | 1.405990 |
| O1 | C4 | 1.329298 |
| O2 | C6 | 1.244223 |
| N3 | C6 | 1.346280 |
| C4 | C7 | 1.492667 |
| C4 | C5 | 1.342777 |
| C5 | H8 | 1.079097 |
| C5 | C6 | 1.472309 |
| C7 | H11 | 1.092218 |
| C7 | H10 | 1.092004 |
| C7 | H9 | 1.090617 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -360.05504329 | Eh |
| Nuclear Repulsion | 283.18893907 | Eh |
| Electronic Energy | -643.24398236 | Eh |
| One Electron Energy | -1061.74964732 | Eh |
| Two Electron Energy | 418.50566496 | Eh |
| Potential Energy | -718.78492321 | Eh |
| Kinetic Energy | 358.72987992 | Eh |
| Virial Ratio | 2.00369404 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.21018 | 5.29479 | -2.91539 |
| y | 3.32389 | -2.57472 | 0.74916 |
| z | -0.00141 | -0.00028 | -0.00170 |
| μ [Debye] | 7.65109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -360.05504329 | Eh |
| Dispersion correction | -0.0022037 | Eh |
| Final Single Point Energy | -360.05724699 | Eh |
| Nuclear Repulsion | 283.18893907 | Eh |
Report data
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