GENERAL INFO
| Title: | imibenconazole_trans_CONF1_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208542 |
| 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 | 1.727350 |
| Cl2 | C21 | 1.734037 |
| Cl3 | C24 | 1.731366 |
| S4 | C10 | 1.818660 |
| S4 | C11 | 1.751967 |
| N5 | C9 | 1.434094 |
| N5 | N7 | 1.335575 |
| N5 | C18 | 1.333890 |
| N6 | C15 | 1.383355 |
| N6 | C11 | 1.260619 |
| N7 | C25 | 1.306864 |
| N8 | C25 | 1.346560 |
| N8 | C18 | 1.308310 |
| C9 | C11 | 1.511293 |
| C9 | H26 | 1.091343 |
| C9 | H27 | 1.090405 |
| C10 | C12 | 1.499276 |
| C10 | H29 | 1.091347 |
| C10 | H28 | 1.088127 |
| C12 | C13 | 1.391276 |
| C12 | C14 | 1.390033 |
| C13 | C16 | 1.385558 |
| C13 | H30 | 1.083262 |
| C14 | C17 | 1.386264 |
| C14 | H31 | 1.081959 |
| C15 | C19 | 1.398704 |
| C15 | C20 | 1.395396 |
| C16 | C21 | 1.386004 |
| C16 | H32 | 1.081448 |
| C17 | C21 | 1.383846 |
| C17 | H33 | 1.081365 |
| C18 | H34 | 1.078879 |
| C19 | C22 | 1.385494 |
| C20 | C23 | 1.382029 |
| C20 | H35 | 1.081231 |
| C22 | C24 | 1.382987 |
| C22 | H36 | 1.081129 |
| C23 | C24 | 1.385631 |
| C23 | H37 | 1.081058 |
| C25 | H38 | 1.078492 |
Solvation input
| CPCM Dielectric | -0.02970884Eh |
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 | -2653.52970750 | Eh |
| Nuclear Repulsion | 2861.74590110 | Eh |
| Electronic Energy | -5515.27560859 | Eh |
| One Electron Energy | -9339.60548441 | Eh |
| Two Electron Energy | 3824.32987581 | Eh |
| Potential Energy | -5300.78451507 | Eh |
| Kinetic Energy | 2647.25480757 | Eh |
| Virial Ratio | 2.00237034 | |
| Dispersion correction | -0.027593471 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.01896 | -0.20999 | -1.22895 |
| y | 18.42384 | -16.67640 | 1.74745 |
| z | -6.28107 | 6.18596 | -0.09511 |
| μ [Debye] | 5.43549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5297075 | Eh |
| Final Single Point Energy | -2653.55730097 | |
| CPCM Dielectric | -0.02970884 | Eh |
| Nuclear Repulsion | 2861.7459011 | Eh |
| Dispersion correction | -0.027593471 | Eh |
Report data
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