GENERAL INFO
| Title: | imibenconazole_trans_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436789 |
| 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 | 1.730694 |
| Cl2 | C21 | 1.732075 |
| Cl3 | C24 | 1.730425 |
| S4 | C11 | 1.745357 |
| S4 | C10 | 1.819368 |
| N5 | C18 | 1.336568 |
| N5 | N7 | 1.333847 |
| N5 | C9 | 1.436083 |
| N6 | C11 | 1.262071 |
| N6 | C15 | 1.389294 |
| N7 | C25 | 1.308238 |
| N8 | C18 | 1.308890 |
| N8 | C25 | 1.348448 |
| C9 | H27 | 1.090881 |
| C9 | H26 | 1.091134 |
| C9 | C11 | 1.517043 |
| C10 | H29 | 1.089505 |
| C10 | C12 | 1.498063 |
| C10 | H28 | 1.089449 |
| C12 | C14 | 1.392060 |
| C12 | C13 | 1.390560 |
| C13 | C16 | 1.387030 |
| C13 | H30 | 1.083100 |
| C14 | C17 | 1.385052 |
| C14 | H31 | 1.083245 |
| C15 | C20 | 1.394595 |
| C15 | C19 | 1.395549 |
| C16 | H32 | 1.081526 |
| C16 | C21 | 1.385401 |
| C17 | C21 | 1.386649 |
| C17 | H33 | 1.081526 |
| C18 | H34 | 1.079080 |
| C19 | C22 | 1.385743 |
| C20 | C23 | 1.381522 |
| C20 | H35 | 1.081607 |
| C22 | H36 | 1.081404 |
| C22 | C24 | 1.383219 |
| C23 | H37 | 1.081205 |
| C23 | C24 | 1.386019 |
| C25 | H38 | 1.078858 |
Solvation input
| CPCM Dielectric | -0.02690212Eh |
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 | -2653.54391549 | Eh |
| Nuclear Repulsion | 2625.06592933 | Eh |
| Electronic Energy | -5278.60984483 | Eh |
| One Electron Energy | -8865.73269129 | Eh |
| Two Electron Energy | 3587.12284646 | Eh |
| Potential Energy | -5300.75435654 | Eh |
| Kinetic Energy | 2647.21044104 | Eh |
| Virial Ratio | 2.00239251 | |
| Dispersion correction | -0.022536509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.36947 | 2.80400 | -0.56547 |
| y | 6.30102 | -6.16429 | 0.13673 |
| z | -5.07882 | 5.80566 | 0.72684 |
| μ [Debye] | 2.36639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54391549 | Eh |
| Final Single Point Energy | -2653.566452 | |
| CPCM Dielectric | -0.02690212 | Eh |
| Nuclear Repulsion | 2625.06592933 | Eh |
| Dispersion correction | -0.022536509 | Eh |
Report data
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