GENERAL INFO
| Title: | imibenconazole_trans_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208543 |
| 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 | 1.726263 |
| Cl2 | C21 | 1.732098 |
| Cl3 | C24 | 1.731512 |
| S4 | C10 | 1.820477 |
| S4 | C11 | 1.748196 |
| N5 | C9 | 1.438696 |
| N5 | C18 | 1.338129 |
| N5 | N7 | 1.335354 |
| N6 | C15 | 1.389934 |
| N6 | C11 | 1.261622 |
| N7 | C25 | 1.306959 |
| N8 | C25 | 1.349929 |
| N8 | C18 | 1.308711 |
| C9 | C11 | 1.518790 |
| C9 | H27 | 1.091371 |
| C9 | H26 | 1.090063 |
| C10 | C12 | 1.498169 |
| C10 | H29 | 1.089572 |
| C10 | H28 | 1.089464 |
| C12 | C13 | 1.391693 |
| C12 | C14 | 1.391087 |
| C13 | C16 | 1.385613 |
| C13 | H30 | 1.083209 |
| C14 | C17 | 1.386395 |
| C14 | H31 | 1.083160 |
| C15 | C19 | 1.394972 |
| C15 | C20 | 1.392500 |
| C16 | C21 | 1.386373 |
| C16 | H32 | 1.081545 |
| C17 | C21 | 1.385801 |
| C17 | H33 | 1.081540 |
| C18 | H34 | 1.078971 |
| C19 | C22 | 1.383673 |
| C20 | C23 | 1.383297 |
| C20 | H35 | 1.082388 |
| C22 | C24 | 1.384958 |
| C22 | H36 | 1.081286 |
| C23 | C24 | 1.384506 |
| C23 | H37 | 1.081266 |
| C25 | H38 | 1.078761 |
Solvation input
| CPCM Dielectric | -0.02797787Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54212986 | Eh |
| Nuclear Repulsion | 2628.59377959 | Eh |
| Electronic Energy | -5282.13590945 | Eh |
| One Electron Energy | -8872.81453958 | Eh |
| Two Electron Energy | 3590.67863012 | Eh |
| Potential Energy | -5300.74479237 | Eh |
| Kinetic Energy | 2647.20266251 | Eh |
| Virial Ratio | 2.00239478 | |
| Dispersion correction | -0.022761150 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.98719 | 2.82592 | -1.16126 |
| y | 8.85094 | -8.04936 | 0.80158 |
| z | -4.89077 | 3.84477 | -1.04600 |
| μ [Debye] | 4.46458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54212986 | Eh |
| Final Single Point Energy | -2653.56489101 | |
| CPCM Dielectric | -0.02797787 | Eh |
| Nuclear Repulsion | 2628.59377959 | Eh |
| Dispersion correction | -0.022761150 | Eh |
Report data
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