GENERAL INFO
| Title: | imibenconazole_cis_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436949 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731562 |
| Cl2 | C21 | 1.733485 |
| Cl3 | C24 | 1.730180 |
| S4 | C11 | 1.747513 |
| S4 | C10 | 1.816868 |
| N5 | C18 | 1.337023 |
| N5 | N7 | 1.333997 |
| N5 | C9 | 1.435553 |
| N6 | C15 | 1.386656 |
| N6 | C11 | 1.259384 |
| N7 | C25 | 1.308092 |
| N8 | C18 | 1.308379 |
| N8 | C25 | 1.349004 |
| C9 | H26 | 1.090784 |
| C9 | H27 | 1.091174 |
| C9 | C11 | 1.516625 |
| C10 | H28 | 1.091609 |
| C10 | H29 | 1.089406 |
| C10 | C12 | 1.499291 |
| C12 | C13 | 1.392193 |
| C12 | C14 | 1.390136 |
| C13 | H30 | 1.083535 |
| C13 | C16 | 1.385032 |
| C14 | H31 | 1.081758 |
| C14 | C17 | 1.387280 |
| C15 | C20 | 1.394756 |
| C15 | C19 | 1.395269 |
| C16 | C21 | 1.386881 |
| C16 | H32 | 1.081602 |
| C17 | H33 | 1.081672 |
| C17 | C21 | 1.384609 |
| C18 | H34 | 1.078954 |
| C19 | C22 | 1.385331 |
| C20 | C23 | 1.381506 |
| C20 | H35 | 1.081670 |
| C22 | C24 | 1.383533 |
| C22 | H36 | 1.081310 |
| C23 | C24 | 1.386090 |
| C23 | H37 | 1.081242 |
| C25 | H38 | 1.078864 |
Solvation input
| CPCM Dielectric | -0.02606388Eh |
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 | -2653.54233789 | Eh |
| Nuclear Repulsion | 2767.26406373 | Eh |
| Electronic Energy | -5420.80640162 | Eh |
| One Electron Energy | -9150.50561859 | Eh |
| Two Electron Energy | 3729.69921697 | Eh |
| Potential Energy | -5300.76046777 | Eh |
| Kinetic Energy | 2647.21812987 | Eh |
| Virial Ratio | 2.00238900 | |
| Dispersion correction | -0.025165125 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.60290 | -6.81037 | 0.79253 |
| y | -11.79026 | 10.22848 | -1.56178 |
| z | -2.55969 | 3.80110 | 1.24141 |
| μ [Debye] | 5.45649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54233789 | Eh |
| Final Single Point Energy | -2653.56750302 | |
| CPCM Dielectric | -0.02606388 | Eh |
| Nuclear Repulsion | 2767.26406373 | Eh |
| Dispersion correction | -0.025165125 | Eh |
Report data
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