GENERAL INFO
| Title: | imibenconazole_trans_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436774 |
| 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 | 1.726208 |
| Cl2 | C21 | 1.731869 |
| Cl3 | C24 | 1.731199 |
| S4 | C11 | 1.745733 |
| S4 | C10 | 1.819545 |
| N5 | N7 | 1.335708 |
| N5 | C18 | 1.337215 |
| N5 | C9 | 1.440149 |
| N6 | C11 | 1.262728 |
| N6 | C15 | 1.390514 |
| N7 | C25 | 1.307149 |
| N8 | C25 | 1.349380 |
| N8 | C18 | 1.309207 |
| C9 | H26 | 1.089905 |
| C9 | C11 | 1.519148 |
| C9 | H27 | 1.091317 |
| C10 | H28 | 1.089475 |
| C10 | H29 | 1.089855 |
| C10 | C12 | 1.498012 |
| C12 | C14 | 1.390979 |
| C12 | C13 | 1.391703 |
| C13 | H30 | 1.083244 |
| C13 | C16 | 1.385699 |
| C14 | H31 | 1.083132 |
| C14 | C17 | 1.386355 |
| C15 | C20 | 1.392194 |
| C15 | C19 | 1.394735 |
| C16 | C21 | 1.386340 |
| C16 | H32 | 1.081554 |
| C17 | C21 | 1.385719 |
| C17 | H33 | 1.081530 |
| C18 | H34 | 1.079078 |
| C19 | C22 | 1.383606 |
| C20 | H35 | 1.082440 |
| C20 | C23 | 1.383396 |
| C22 | H36 | 1.081193 |
| C22 | C24 | 1.384890 |
| C23 | C24 | 1.384409 |
| C23 | H37 | 1.081257 |
| C25 | H38 | 1.078819 |
Solvation input
| CPCM Dielectric | -0.02815865Eh |
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 | -2653.54202554 | Eh |
| Nuclear Repulsion | 2631.64131923 | Eh |
| Electronic Energy | -5285.18334477 | Eh |
| One Electron Energy | -8878.88901300 | Eh |
| Two Electron Energy | 3593.70566823 | Eh |
| Potential Energy | -5300.75126957 | Eh |
| Kinetic Energy | 2647.20924403 | Eh |
| Virial Ratio | 2.00239225 | |
| Dispersion correction | -0.022845034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.37000 | 3.16995 | -1.20005 |
| y | 9.06175 | -8.16268 | 0.89906 |
| z | -3.23222 | 2.27381 | -0.95841 |
| μ [Debye] | 4.52338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54202554 | Eh |
| Final Single Point Energy | -2653.56487058 | |
| CPCM Dielectric | -0.02815865 | Eh |
| Nuclear Repulsion | 2631.64131923 | Eh |
| Dispersion correction | -0.022845034 | Eh |
Report data
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