GENERAL INFO
| Title: | imibenconazole_trans_CONF112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208688 |
| 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 | 1.727354 |
| Cl2 | C21 | 1.727740 |
| Cl3 | C24 | 1.724798 |
| S4 | C10 | 1.815985 |
| S4 | C11 | 1.752974 |
| N5 | C9 | 1.438258 |
| N5 | C18 | 1.342051 |
| N5 | N7 | 1.335109 |
| N6 | C15 | 1.387791 |
| N6 | C11 | 1.260514 |
| N7 | C25 | 1.310053 |
| N8 | C25 | 1.350737 |
| N8 | C18 | 1.307119 |
| C9 | C11 | 1.516567 |
| C9 | H27 | 1.090262 |
| C9 | H26 | 1.089459 |
| C10 | C12 | 1.502639 |
| C10 | H28 | 1.092467 |
| C10 | H29 | 1.089020 |
| C12 | C14 | 1.391217 |
| C12 | C13 | 1.389327 |
| C13 | C16 | 1.386197 |
| C13 | H30 | 1.082537 |
| C14 | C17 | 1.385390 |
| C14 | H31 | 1.083032 |
| C15 | C19 | 1.395482 |
| C15 | C20 | 1.394810 |
| C16 | C21 | 1.385511 |
| C16 | H32 | 1.081323 |
| C17 | C21 | 1.386568 |
| C17 | H33 | 1.081237 |
| C18 | H34 | 1.079912 |
| C19 | C22 | 1.385937 |
| C20 | C23 | 1.381980 |
| C20 | H35 | 1.082706 |
| C22 | C24 | 1.383728 |
| C22 | H36 | 1.080691 |
| C23 | C24 | 1.386870 |
| C23 | H37 | 1.080849 |
| C25 | H38 | 1.078456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51031807 | Eh |
| Nuclear Repulsion | 2762.05003790 | Eh |
| Electronic Energy | -5415.56035597 | Eh |
| One Electron Energy | -9139.06694637 | Eh |
| Two Electron Energy | 3723.50659040 | Eh |
| Potential Energy | -5300.74117157 | Eh |
| Kinetic Energy | 2647.23085351 | Eh |
| Virial Ratio | 2.00237209 | |
| Dispersion correction | -0.024917936 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.58509 | 7.14725 | -0.43784 |
| y | 15.18000 | -15.38611 | -0.20611 |
| z | -2.56963 | 3.26574 | 0.69611 |
| μ [Debye] | 2.15491 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51031807 | Eh |
| Final Single Point Energy | -2653.535236 | |
| Nuclear Repulsion | 2762.0500379 | Eh |
| Dispersion correction | -0.024917936 | Eh |
Report data
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