GENERAL INFO
| Title: | imibenconazole_trans_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208593 |
| 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 | 1.728486 |
| Cl2 | C21 | 1.734381 |
| Cl3 | C24 | 1.730937 |
| S4 | C10 | 1.816759 |
| S4 | C11 | 1.750306 |
| N5 | C9 | 1.436276 |
| N5 | C18 | 1.336504 |
| N5 | N7 | 1.335690 |
| N6 | C15 | 1.387590 |
| N6 | C11 | 1.261446 |
| N7 | C25 | 1.307500 |
| N8 | C25 | 1.348985 |
| N8 | C18 | 1.309389 |
| C9 | C11 | 1.515675 |
| C9 | H26 | 1.090973 |
| C9 | H27 | 1.089049 |
| C10 | C12 | 1.500139 |
| C10 | H28 | 1.092176 |
| C10 | H29 | 1.089134 |
| C12 | C13 | 1.391306 |
| C12 | C14 | 1.389641 |
| C13 | C16 | 1.385387 |
| C13 | H30 | 1.083474 |
| C14 | C17 | 1.386339 |
| C14 | H31 | 1.082312 |
| C15 | C19 | 1.397995 |
| C15 | C20 | 1.394102 |
| C16 | C21 | 1.386330 |
| C16 | H32 | 1.081657 |
| C17 | C21 | 1.383971 |
| C17 | H33 | 1.081740 |
| C18 | H34 | 1.079318 |
| C19 | C22 | 1.385777 |
| C20 | C23 | 1.383557 |
| C20 | H35 | 1.082073 |
| C22 | C24 | 1.384496 |
| C22 | H36 | 1.081315 |
| C23 | C24 | 1.386120 |
| C23 | H37 | 1.081491 |
| C25 | H38 | 1.079020 |
Solvation input
| CPCM Dielectric | -0.02626907Eh |
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 | -2653.54171379 | Eh |
| Nuclear Repulsion | 2781.03488699 | Eh |
| Electronic Energy | -5434.57660078 | Eh |
| One Electron Energy | -9177.52029330 | Eh |
| Two Electron Energy | 3742.94369252 | Eh |
| Potential Energy | -5300.75278702 | Eh |
| Kinetic Energy | 2647.21107323 | Eh |
| Virial Ratio | 2.00239144 | |
| Dispersion correction | -0.024410452 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.26577 | 0.14934 | 0.41511 |
| y | 14.93758 | -15.49431 | -0.55674 |
| z | 13.71860 | -12.13424 | 1.58436 |
| μ [Debye] | 4.39700 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54171379 | Eh |
| Final Single Point Energy | -2653.56612424 | |
| CPCM Dielectric | -0.02626907 | Eh |
| Nuclear Repulsion | 2781.03488699 | Eh |
| Dispersion correction | -0.024410452 | Eh |
Report data
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