GENERAL INFO
| Title: | imibenconazole_cis_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208764 |
| 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 | 1.728635 |
| Cl2 | C21 | 1.733649 |
| Cl3 | C24 | 1.730452 |
| S4 | C10 | 1.817789 |
| S4 | C11 | 1.750910 |
| N5 | C9 | 1.434021 |
| N5 | N7 | 1.335129 |
| N5 | C18 | 1.335068 |
| N6 | C15 | 1.383466 |
| N6 | C11 | 1.260587 |
| N7 | C25 | 1.306748 |
| N8 | C25 | 1.347711 |
| N8 | C18 | 1.308186 |
| C9 | C11 | 1.511927 |
| C9 | H26 | 1.091205 |
| C9 | H27 | 1.090869 |
| C10 | C12 | 1.499544 |
| C10 | H29 | 1.091593 |
| C10 | H28 | 1.088478 |
| C12 | C14 | 1.391122 |
| C12 | C13 | 1.389802 |
| C13 | C16 | 1.386501 |
| C13 | H30 | 1.081977 |
| C14 | C17 | 1.385007 |
| C14 | H31 | 1.083043 |
| C15 | C19 | 1.398326 |
| C15 | C20 | 1.395091 |
| C16 | C21 | 1.383802 |
| C16 | H32 | 1.081348 |
| C17 | C21 | 1.386065 |
| C17 | H33 | 1.081381 |
| C18 | H34 | 1.078789 |
| C19 | C22 | 1.385286 |
| C20 | C23 | 1.381781 |
| C20 | H35 | 1.081257 |
| C22 | C24 | 1.383320 |
| C22 | H36 | 1.081137 |
| C23 | C24 | 1.385670 |
| C23 | H37 | 1.081036 |
| C25 | H38 | 1.078345 |
Solvation input
| CPCM Dielectric | -0.02947573Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52989233 | Eh |
| Nuclear Repulsion | 2856.94972234 | Eh |
| Electronic Energy | -5510.47961467 | Eh |
| One Electron Energy | -9330.00059127 | Eh |
| Two Electron Energy | 3819.52097659 | Eh |
| Potential Energy | -5300.78600187 | Eh |
| Kinetic Energy | 2647.25610954 | Eh |
| Virial Ratio | 2.00236992 | |
| Dispersion correction | -0.027536438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.92595 | 0.26021 | 1.18616 |
| y | -18.31182 | 16.62787 | -1.68395 |
| z | -6.31488 | 6.22063 | -0.09426 |
| μ [Debye] | 5.24101 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52989233 | Eh |
| Final Single Point Energy | -2653.55742877 | |
| CPCM Dielectric | -0.02947573 | Eh |
| Nuclear Repulsion | 2856.94972234 | Eh |
| Dispersion correction | -0.027536438 | Eh |
Report data
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