GENERAL INFO
| Title: | hymexazole_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452243 |
| 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 | 1.413151 |
| O1 | C4 | 1.328399 |
| O2 | C6 | 1.244414 |
| N3 | C6 | 1.344673 |
| C4 | C7 | 1.489426 |
| C4 | C5 | 1.342063 |
| C5 | H8 | 1.078907 |
| C5 | C6 | 1.473670 |
| C7 | H9 | 1.089375 |
| C7 | H10 | 1.093169 |
| C7 | H11 | 1.093176 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -360.05644022 | Eh |
| Nuclear Repulsion | 283.11070845 | Eh |
| Electronic Energy | -643.16714867 | Eh |
| One Electron Energy | -1061.58813785 | Eh |
| Two Electron Energy | 418.42098918 | Eh |
| Potential Energy | -718.78392932 | Eh |
| Kinetic Energy | 358.72748910 | Eh |
| Virial Ratio | 2.00370463 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.21343 | 5.31330 | -2.90014 |
| y | 3.32957 | -2.57323 | 0.75634 |
| z | -0.00030 | 0.00091 | 0.00060 |
| μ [Debye] | 7.61812 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -360.05644022 | Eh |
| Dispersion correction | -0.00221304 | Eh |
| Final Single Point Energy | -360.05865325 | Eh |
| Nuclear Repulsion | 283.11070845 | Eh |
Report data
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