GENERAL INFO
| Title: | imibenconazole_cis_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436954 |
| 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 | 1.726846 |
| Cl2 | C21 | 1.733950 |
| Cl3 | C24 | 1.730028 |
| S4 | C11 | 1.751717 |
| S4 | C10 | 1.818919 |
| N5 | C9 | 1.440296 |
| N5 | C18 | 1.335863 |
| N5 | N7 | 1.334071 |
| N6 | C11 | 1.261878 |
| N6 | C15 | 1.386609 |
| N7 | C25 | 1.307289 |
| N8 | C18 | 1.308784 |
| N8 | C25 | 1.347648 |
| C9 | H27 | 1.089067 |
| C9 | H26 | 1.089213 |
| C9 | C11 | 1.514532 |
| C10 | C12 | 1.499855 |
| C10 | H29 | 1.092119 |
| C10 | H28 | 1.088997 |
| C12 | C14 | 1.391438 |
| C12 | C13 | 1.389785 |
| C13 | C16 | 1.386096 |
| C13 | H30 | 1.082003 |
| C14 | H31 | 1.083463 |
| C14 | C17 | 1.385468 |
| C15 | C19 | 1.397673 |
| C15 | C20 | 1.393807 |
| C16 | C21 | 1.383966 |
| C16 | H32 | 1.081591 |
| C17 | H33 | 1.081688 |
| C17 | C21 | 1.386034 |
| C18 | H34 | 1.078676 |
| C19 | C22 | 1.385728 |
| C20 | H35 | 1.082151 |
| C20 | C23 | 1.382854 |
| C22 | H36 | 1.081412 |
| C22 | C24 | 1.383878 |
| C23 | H37 | 1.081122 |
| C23 | C24 | 1.386254 |
| C25 | H38 | 1.078458 |
Solvation input
| CPCM Dielectric | -0.02652562Eh |
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 | -2653.54100026 | Eh |
| Nuclear Repulsion | 2748.67118647 | Eh |
| Electronic Energy | -5402.21218673 | Eh |
| One Electron Energy | -9112.74629422 | Eh |
| Two Electron Energy | 3710.53410749 | Eh |
| Potential Energy | -5300.78094939 | Eh |
| Kinetic Energy | 2647.23994913 | Eh |
| Virial Ratio | 2.00238023 | |
| Dispersion correction | -0.023692291 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.99491 | 3.70192 | -0.29299 |
| y | -20.06700 | 20.10662 | 0.03962 |
| z | -6.17214 | 5.31725 | -0.85489 |
| μ [Debye] | 2.29924 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54100026 | Eh |
| Final Single Point Energy | -2653.56469255 | |
| CPCM Dielectric | -0.02652562 | Eh |
| Nuclear Repulsion | 2748.67118647 | Eh |
| Dispersion correction | -0.023692291 | Eh |
Report data
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