GENERAL INFO
| Title: | imibenconazole_trans_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208553 |
| 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 | 1.729001 |
| Cl2 | C21 | 1.733758 |
| Cl3 | C24 | 1.729873 |
| S4 | C10 | 1.814870 |
| S4 | C11 | 1.751750 |
| N5 | C9 | 1.435782 |
| N5 | C18 | 1.336911 |
| N5 | N7 | 1.333852 |
| N6 | C15 | 1.386505 |
| N6 | C11 | 1.260424 |
| N7 | C25 | 1.306580 |
| N8 | C25 | 1.348513 |
| N8 | C18 | 1.309026 |
| C9 | C11 | 1.513271 |
| C9 | H26 | 1.091085 |
| C9 | H27 | 1.090387 |
| C10 | C12 | 1.501052 |
| C10 | H28 | 1.092560 |
| C10 | H29 | 1.089300 |
| C12 | C14 | 1.391241 |
| C12 | C13 | 1.390224 |
| C13 | C16 | 1.386775 |
| C13 | H30 | 1.082302 |
| C14 | C17 | 1.386191 |
| C14 | H31 | 1.083268 |
| C15 | C20 | 1.395721 |
| C15 | C19 | 1.395178 |
| C16 | C21 | 1.384904 |
| C16 | H32 | 1.081755 |
| C17 | C21 | 1.386406 |
| C17 | H33 | 1.081650 |
| C18 | H34 | 1.078930 |
| C19 | C22 | 1.386359 |
| C20 | C23 | 1.381618 |
| C20 | H35 | 1.082262 |
| C22 | C24 | 1.383272 |
| C22 | H36 | 1.081303 |
| C23 | C24 | 1.386807 |
| C23 | H37 | 1.081161 |
| C25 | H38 | 1.079096 |
Solvation input
| CPCM Dielectric | -0.02627487Eh |
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 | -2653.54311253 | Eh |
| Nuclear Repulsion | 2710.38228325 | Eh |
| Electronic Energy | -5363.92539578 | Eh |
| One Electron Energy | -9036.26197787 | Eh |
| Two Electron Energy | 3672.33658209 | Eh |
| Potential Energy | -5300.76508502 | Eh |
| Kinetic Energy | 2647.22197249 | Eh |
| Virial Ratio | 2.00238784 | |
| Dispersion correction | -0.022595414 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.66201 | 5.65513 | -0.00688 |
| y | 16.80239 | -16.80266 | -0.00027 |
| z | 0.92989 | 0.38929 | 1.31918 |
| μ [Debye] | 3.35313 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54311253 | Eh |
| Final Single Point Energy | -2653.56570794 | |
| CPCM Dielectric | -0.02627487 | Eh |
| Nuclear Repulsion | 2710.38228325 | Eh |
| Dispersion correction | -0.022595414 | Eh |
Report data
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