GENERAL INFO
| Title: | imibenconazole_cis_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436947 |
| 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 | 1.728266 |
| Cl2 | C21 | 1.733423 |
| Cl3 | C24 | 1.729395 |
| S4 | C11 | 1.753542 |
| S4 | C10 | 1.817098 |
| N5 | C9 | 1.441193 |
| N5 | N7 | 1.333282 |
| N5 | C18 | 1.335741 |
| N6 | C11 | 1.261409 |
| N6 | C15 | 1.389320 |
| N7 | C25 | 1.307852 |
| N8 | C25 | 1.347712 |
| N8 | C18 | 1.309517 |
| C9 | H27 | 1.089759 |
| C9 | H26 | 1.089795 |
| C9 | C11 | 1.514238 |
| C10 | C12 | 1.500677 |
| C10 | H29 | 1.088878 |
| C10 | H28 | 1.092447 |
| C12 | C14 | 1.389703 |
| C12 | C13 | 1.392079 |
| C13 | H30 | 1.083052 |
| C13 | C16 | 1.385494 |
| C14 | H31 | 1.082481 |
| C14 | C17 | 1.387623 |
| C15 | C20 | 1.394257 |
| C15 | C19 | 1.395382 |
| C16 | H32 | 1.081585 |
| C16 | C21 | 1.386645 |
| C17 | C21 | 1.384831 |
| C17 | H33 | 1.081683 |
| C18 | H34 | 1.079185 |
| C19 | C22 | 1.386285 |
| C20 | H35 | 1.082416 |
| C20 | C23 | 1.382345 |
| C22 | H36 | 1.081368 |
| C22 | C24 | 1.383859 |
| C23 | H37 | 1.081201 |
| C23 | C24 | 1.386407 |
| C25 | H38 | 1.078780 |
Solvation input
| CPCM Dielectric | -0.02430752Eh |
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 | -2653.54029346 | Eh |
| Nuclear Repulsion | 2753.00565188 | Eh |
| Electronic Energy | -5406.54594534 | Eh |
| One Electron Energy | -9120.81504346 | Eh |
| Two Electron Energy | 3714.26909812 | Eh |
| Potential Energy | -5300.76329883 | Eh |
| Kinetic Energy | 2647.22300537 | Eh |
| Virial Ratio | 2.00238638 | |
| Dispersion correction | -0.024639931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.24995 | -7.80149 | 0.44847 |
| y | -14.91437 | 15.27304 | 0.35868 |
| z | -1.91472 | 2.84099 | 0.92627 |
| μ [Debye] | 2.77015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54029346 | Eh |
| Final Single Point Energy | -2653.5649334 | |
| CPCM Dielectric | -0.02430752 | Eh |
| Nuclear Repulsion | 2753.00565188 | Eh |
| Dispersion correction | -0.024639931 | Eh |
Report data
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