GENERAL INFO
| Title: | imibenconazole_trans_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208638 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731304 |
| Cl2 | C21 | 1.726560 |
| Cl3 | C24 | 1.725195 |
| S4 | C10 | 1.818778 |
| S4 | C11 | 1.744639 |
| N5 | C9 | 1.433958 |
| N5 | C18 | 1.342399 |
| N5 | N7 | 1.335113 |
| N6 | C15 | 1.389623 |
| N6 | C11 | 1.261017 |
| N7 | C25 | 1.310288 |
| N8 | C25 | 1.350203 |
| N8 | C18 | 1.305540 |
| C9 | C11 | 1.519456 |
| C9 | H26 | 1.091534 |
| C9 | H27 | 1.091532 |
| C10 | C12 | 1.497581 |
| C10 | H28 | 1.089796 |
| C10 | H29 | 1.089616 |
| C12 | C13 | 1.390740 |
| C12 | C14 | 1.390003 |
| C13 | C16 | 1.384522 |
| C13 | H30 | 1.083165 |
| C14 | C17 | 1.385373 |
| C14 | H31 | 1.083139 |
| C15 | C19 | 1.394944 |
| C15 | C20 | 1.394006 |
| C16 | C21 | 1.386162 |
| C16 | H32 | 1.081090 |
| C17 | C21 | 1.385623 |
| C17 | H33 | 1.081084 |
| C18 | H34 | 1.079325 |
| C19 | C22 | 1.385644 |
| C20 | C23 | 1.380898 |
| C20 | H35 | 1.081305 |
| C22 | C24 | 1.383130 |
| C22 | H36 | 1.080913 |
| C23 | C24 | 1.386415 |
| C23 | H37 | 1.080703 |
| C25 | H38 | 1.078595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51256729 | Eh |
| Nuclear Repulsion | 2626.60528032 | Eh |
| Electronic Energy | -5280.11784761 | Eh |
| One Electron Energy | -8868.56028792 | Eh |
| Two Electron Energy | 3588.44244031 | Eh |
| Potential Energy | -5300.73459499 | Eh |
| Kinetic Energy | 2647.22202771 | Eh |
| Virial Ratio | 2.00237628 | |
| Dispersion correction | -0.022626287 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.81757 | 2.31986 | -0.49771 |
| y | 7.74742 | -7.77204 | -0.02461 |
| z | -4.47344 | 4.81001 | 0.33657 |
| μ [Debye] | 1.52846 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51256729 | Eh |
| Final Single Point Energy | -2653.53519357 | |
| Nuclear Repulsion | 2626.60528032 | Eh |
| Dispersion correction | -0.022626287 | Eh |
Report data
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