GENERAL INFO
| Title: | imibenconazole_trans_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208559 |
| 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 | 1.728389 |
| Cl2 | C21 | 1.733191 |
| Cl3 | C24 | 1.729520 |
| S4 | C10 | 1.817573 |
| S4 | C11 | 1.753122 |
| N5 | C9 | 1.439365 |
| N5 | C18 | 1.336017 |
| N5 | N7 | 1.333638 |
| N6 | C15 | 1.389248 |
| N6 | C11 | 1.261538 |
| N7 | C25 | 1.307608 |
| N8 | C25 | 1.348082 |
| N8 | C18 | 1.309348 |
| C9 | C11 | 1.514607 |
| C9 | H27 | 1.090023 |
| C9 | H26 | 1.089990 |
| C10 | C12 | 1.500866 |
| C10 | H28 | 1.092496 |
| C10 | H29 | 1.088958 |
| C12 | C14 | 1.392124 |
| C12 | C13 | 1.389878 |
| C13 | C16 | 1.387547 |
| C13 | H30 | 1.082473 |
| C14 | C17 | 1.385551 |
| C14 | H31 | 1.083189 |
| C15 | C19 | 1.395185 |
| C15 | C20 | 1.394320 |
| C16 | C21 | 1.384727 |
| C16 | H32 | 1.081749 |
| C17 | C21 | 1.386729 |
| C17 | H33 | 1.081685 |
| C18 | H34 | 1.079260 |
| C19 | C22 | 1.386130 |
| C20 | C23 | 1.382184 |
| C20 | H35 | 1.082445 |
| C22 | C24 | 1.383788 |
| C22 | H36 | 1.081230 |
| C23 | C24 | 1.386457 |
| C23 | H37 | 1.081174 |
| C25 | H38 | 1.078631 |
Solvation input
| CPCM Dielectric | -0.02451879Eh |
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 | -2653.54075276 | Eh |
| Nuclear Repulsion | 2742.12100019 | Eh |
| Electronic Energy | -5395.66175295 | Eh |
| One Electron Energy | -9099.03048164 | Eh |
| Two Electron Energy | 3703.36872869 | Eh |
| Potential Energy | -5300.76366706 | Eh |
| Kinetic Energy | 2647.22291430 | Eh |
| Virial Ratio | 2.00238659 | |
| Dispersion correction | -0.024147623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.78819 | 7.32943 | -0.45876 |
| y | 15.29367 | -15.72807 | -0.43440 |
| z | -1.57324 | 2.35931 | 0.78607 |
| μ [Debye] | 2.56341 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54075276 | Eh |
| Final Single Point Energy | -2653.56490038 | |
| CPCM Dielectric | -0.02451879 | Eh |
| Nuclear Repulsion | 2742.12100019 | Eh |
| Dispersion correction | -0.024147623 | Eh |
Report data
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