GENERAL INFO
| Title: | imibenconazole_cis_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208765 |
| 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 | 1.731064 |
| Cl2 | C21 | 1.731922 |
| Cl3 | C24 | 1.730329 |
| S4 | C10 | 1.821248 |
| S4 | C11 | 1.749824 |
| N5 | C9 | 1.434177 |
| N5 | C18 | 1.336533 |
| N5 | N7 | 1.334044 |
| N6 | C15 | 1.387611 |
| N6 | C11 | 1.260556 |
| N7 | C25 | 1.307919 |
| N8 | C25 | 1.348876 |
| N8 | C18 | 1.308404 |
| C9 | C11 | 1.514814 |
| C9 | H26 | 1.091310 |
| C9 | H27 | 1.090904 |
| C10 | C12 | 1.498029 |
| C10 | H28 | 1.089736 |
| C10 | H29 | 1.089075 |
| C12 | C13 | 1.392104 |
| C12 | C14 | 1.390519 |
| C13 | C16 | 1.384767 |
| C13 | H30 | 1.083226 |
| C14 | C17 | 1.386973 |
| C14 | H31 | 1.083026 |
| C15 | C19 | 1.396302 |
| C15 | C20 | 1.394369 |
| C16 | C21 | 1.386649 |
| C16 | H32 | 1.081378 |
| C17 | C21 | 1.385177 |
| C17 | H33 | 1.081464 |
| C18 | H34 | 1.078958 |
| C19 | C22 | 1.384992 |
| C20 | C23 | 1.381924 |
| C20 | H35 | 1.081661 |
| C22 | C24 | 1.382950 |
| C22 | H36 | 1.081290 |
| C23 | C24 | 1.385784 |
| C23 | H37 | 1.081160 |
| C25 | H38 | 1.078827 |
Solvation input
| CPCM Dielectric | -0.02641882Eh |
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 | -2653.54292307 | Eh |
| Nuclear Repulsion | 2631.51881078 | Eh |
| Electronic Energy | -5285.06173385 | Eh |
| One Electron Energy | -8878.61157966 | Eh |
| Two Electron Energy | 3593.54984581 | Eh |
| Potential Energy | -5300.75618085 | Eh |
| Kinetic Energy | 2647.21325778 | Eh |
| Virial Ratio | 2.00239107 | |
| Dispersion correction | -0.022600252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.03365 | -1.30564 | 0.72801 |
| y | -10.54182 | 10.33142 | -0.21040 |
| z | -4.04906 | 4.36326 | 0.31420 |
| μ [Debye] | 2.08518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54292307 | Eh |
| Final Single Point Energy | -2653.56552333 | |
| CPCM Dielectric | -0.02641882 | Eh |
| Nuclear Repulsion | 2631.51881078 | Eh |
| Dispersion correction | -0.022600252 | Eh |
Report data
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