GENERAL INFO
| Title: | imibenconazole_trans_CONF18_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208675 |
| 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 | 1.723040 |
| Cl2 | C21 | 1.728020 |
| Cl3 | C24 | 1.726118 |
| S4 | C10 | 1.821817 |
| S4 | C11 | 1.757558 |
| N5 | C9 | 1.437928 |
| N5 | C18 | 1.340983 |
| N5 | N7 | 1.334958 |
| N6 | C15 | 1.388961 |
| N6 | C11 | 1.257961 |
| N7 | C25 | 1.310041 |
| N8 | C25 | 1.348937 |
| N8 | C18 | 1.306889 |
| C9 | C11 | 1.516645 |
| C9 | H26 | 1.091944 |
| C9 | H27 | 1.089624 |
| C10 | C12 | 1.498741 |
| C10 | H28 | 1.091519 |
| C10 | H29 | 1.088639 |
| C12 | C14 | 1.391703 |
| C12 | C13 | 1.388906 |
| C13 | C16 | 1.387014 |
| C13 | H30 | 1.082038 |
| C14 | C17 | 1.382877 |
| C14 | H31 | 1.083275 |
| C15 | C19 | 1.395809 |
| C15 | C20 | 1.394042 |
| C16 | C21 | 1.383986 |
| C16 | H32 | 1.081083 |
| C17 | C21 | 1.387115 |
| C17 | H33 | 1.081218 |
| C18 | H34 | 1.079307 |
| C19 | C22 | 1.383725 |
| C20 | C23 | 1.384394 |
| C20 | H35 | 1.082528 |
| C22 | C24 | 1.385617 |
| C22 | H36 | 1.080692 |
| C23 | C24 | 1.384959 |
| C23 | H37 | 1.080859 |
| C25 | H38 | 1.078436 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51122529 | Eh |
| Nuclear Repulsion | 2773.27776178 | Eh |
| Electronic Energy | -5426.78898707 | Eh |
| One Electron Energy | -9162.31106804 | Eh |
| Two Electron Energy | 3735.52208097 | Eh |
| Potential Energy | -5300.74623697 | Eh |
| Kinetic Energy | 2647.23501168 | Eh |
| Virial Ratio | 2.00237086 | |
| Dispersion correction | -0.025177682 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.15059 | 5.18796 | 0.03737 |
| y | 17.72280 | -16.95211 | 0.77069 |
| z | -3.32264 | 4.13383 | 0.81119 |
| μ [Debye] | 2.84567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51122529 | Eh |
| Final Single Point Energy | -2653.53640297 | |
| Nuclear Repulsion | 2773.27776178 | Eh |
| Dispersion correction | -0.025177682 | Eh |
Report data
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