GENERAL INFO
| Title: | imibenconazole_cis_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208766 |
| 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 | 1.731209 |
| Cl2 | C21 | 1.731953 |
| Cl3 | C24 | 1.730175 |
| S4 | C10 | 1.819975 |
| S4 | C11 | 1.747914 |
| N5 | C9 | 1.434257 |
| N5 | C18 | 1.337334 |
| N5 | N7 | 1.334802 |
| N6 | C15 | 1.387388 |
| N6 | C11 | 1.261055 |
| N7 | C25 | 1.308176 |
| N8 | C25 | 1.348914 |
| N8 | C18 | 1.308185 |
| C9 | C11 | 1.515498 |
| C9 | H26 | 1.091434 |
| C9 | H27 | 1.091157 |
| C10 | C12 | 1.497666 |
| C10 | H28 | 1.089732 |
| C10 | H29 | 1.089177 |
| C12 | C13 | 1.391336 |
| C12 | C14 | 1.391275 |
| C13 | C16 | 1.385885 |
| C13 | H30 | 1.083210 |
| C14 | C17 | 1.386096 |
| C14 | H31 | 1.083272 |
| C15 | C19 | 1.396467 |
| C15 | C20 | 1.394614 |
| C16 | C21 | 1.386108 |
| C16 | H32 | 1.081607 |
| C17 | C21 | 1.385988 |
| C17 | H33 | 1.081529 |
| C18 | H34 | 1.079222 |
| C19 | C22 | 1.385132 |
| C20 | C23 | 1.381842 |
| C20 | H35 | 1.081688 |
| C22 | C24 | 1.383254 |
| C22 | H36 | 1.081258 |
| C23 | C24 | 1.385637 |
| C23 | H37 | 1.081381 |
| C25 | H38 | 1.078770 |
Solvation input
| CPCM Dielectric | -0.02643846Eh |
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 | -2653.54323698 | Eh |
| Nuclear Repulsion | 2630.18271964 | Eh |
| Electronic Energy | -5283.72595662 | Eh |
| One Electron Energy | -8875.98368940 | Eh |
| Two Electron Energy | 3592.25773278 | Eh |
| Potential Energy | -5300.75347930 | Eh |
| Kinetic Energy | 2647.21024232 | Eh |
| Virial Ratio | 2.00239233 | |
| Dispersion correction | -0.022683519 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.66338 | -1.98145 | 0.68193 |
| y | -8.87751 | 8.79201 | -0.08549 |
| z | -3.79854 | 4.27382 | 0.47528 |
| μ [Debye] | 2.12393 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54323698 | Eh |
| Final Single Point Energy | -2653.5659205 | |
| CPCM Dielectric | -0.02643846 | Eh |
| Nuclear Repulsion | 2630.18271964 | Eh |
| Dispersion correction | -0.022683519 | Eh |
Report data
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