GENERAL INFO
| Title: | imibenconazole_cis_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208837 |
| 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 | 1.729138 |
| Cl2 | C21 | 1.733845 |
| Cl3 | C24 | 1.729892 |
| S4 | C10 | 1.814561 |
| S4 | C11 | 1.751880 |
| N5 | C9 | 1.435559 |
| N5 | C18 | 1.336912 |
| N5 | N7 | 1.333773 |
| N6 | C15 | 1.386548 |
| N6 | C11 | 1.260098 |
| N7 | C25 | 1.306874 |
| N8 | C25 | 1.348681 |
| N8 | C18 | 1.308826 |
| C9 | C11 | 1.513459 |
| C9 | H26 | 1.091082 |
| C9 | H27 | 1.090303 |
| C10 | C12 | 1.501587 |
| C10 | H28 | 1.092501 |
| C10 | H29 | 1.089210 |
| C12 | C13 | 1.390807 |
| C12 | C14 | 1.390147 |
| C13 | C16 | 1.386246 |
| C13 | H30 | 1.083030 |
| C14 | C17 | 1.386307 |
| C14 | H31 | 1.082541 |
| C15 | C20 | 1.395517 |
| C15 | C19 | 1.395211 |
| C16 | C21 | 1.386183 |
| C16 | H32 | 1.081636 |
| C17 | C21 | 1.385140 |
| C17 | H33 | 1.081667 |
| C18 | H34 | 1.079012 |
| C19 | C22 | 1.386233 |
| C20 | C23 | 1.381895 |
| C20 | H35 | 1.082253 |
| C22 | C24 | 1.383597 |
| C22 | H36 | 1.081337 |
| C23 | C24 | 1.386732 |
| C23 | H37 | 1.081222 |
| C25 | H38 | 1.078940 |
Solvation input
| CPCM Dielectric | -0.02604789Eh |
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 | -2653.54275759 | Eh |
| Nuclear Repulsion | 2720.20670577 | Eh |
| Electronic Energy | -5373.74946336 | Eh |
| One Electron Energy | -9055.93576144 | Eh |
| Two Electron Energy | 3682.18629808 | Eh |
| Potential Energy | -5300.76754376 | Eh |
| Kinetic Energy | 2647.22478617 | Eh |
| Virial Ratio | 2.00238664 | |
| Dispersion correction | -0.022884172 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.58087 | -5.53503 | 0.04584 |
| y | -17.13532 | 17.05831 | -0.07701 |
| z | 0.55729 | 0.77873 | 1.33602 |
| μ [Debye] | 3.40351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54275759 | Eh |
| Final Single Point Energy | -2653.56564176 | |
| CPCM Dielectric | -0.02604789 | Eh |
| Nuclear Repulsion | 2720.20670577 | Eh |
| Dispersion correction | -0.022884172 | Eh |
Report data
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