GENERAL INFO
| Title: | imibenconazole_trans_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436794 |
| 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 | 1.726750 |
| Cl2 | C21 | 1.733824 |
| Cl3 | C24 | 1.730007 |
| S4 | C11 | 1.752224 |
| S4 | C10 | 1.819348 |
| N5 | C9 | 1.441091 |
| N5 | C18 | 1.335930 |
| N5 | N7 | 1.334357 |
| N6 | C11 | 1.261361 |
| N6 | C15 | 1.385628 |
| N7 | C25 | 1.307870 |
| N8 | C18 | 1.309130 |
| N8 | C25 | 1.347882 |
| C9 | H26 | 1.089428 |
| C9 | H27 | 1.089441 |
| C9 | C11 | 1.514465 |
| C10 | C12 | 1.500084 |
| C10 | H28 | 1.089249 |
| C10 | H29 | 1.092397 |
| C12 | C14 | 1.391141 |
| C12 | C13 | 1.389946 |
| C13 | H30 | 1.082161 |
| C13 | C16 | 1.386110 |
| C14 | H31 | 1.083457 |
| C14 | C17 | 1.385579 |
| C15 | C20 | 1.394394 |
| C15 | C19 | 1.397676 |
| C16 | C21 | 1.384199 |
| C16 | H32 | 1.081694 |
| C17 | H33 | 1.081645 |
| C17 | C21 | 1.385982 |
| C18 | H34 | 1.079187 |
| C19 | C22 | 1.386145 |
| C20 | C23 | 1.382564 |
| C20 | H35 | 1.082141 |
| C22 | H36 | 1.081301 |
| C22 | C24 | 1.383840 |
| C23 | H37 | 1.081248 |
| C23 | C24 | 1.386410 |
| C25 | H38 | 1.078867 |
Solvation input
| CPCM Dielectric | -0.02649890Eh |
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 | -2653.54082683 | Eh |
| Nuclear Repulsion | 2753.10929578 | Eh |
| Electronic Energy | -5406.65012261 | Eh |
| One Electron Energy | -9121.60628511 | Eh |
| Two Electron Energy | 3714.95616250 | Eh |
| Potential Energy | -5300.76998024 | Eh |
| Kinetic Energy | 2647.22915340 | Eh |
| Virial Ratio | 2.00238426 | |
| Dispersion correction | -0.023816655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.78732 | -3.54759 | 0.23974 |
| y | 20.23532 | -20.25785 | -0.02253 |
| z | -6.03770 | 5.18423 | -0.85347 |
| μ [Debye] | 2.25403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54082683 | Eh |
| Final Single Point Energy | -2653.56464349 | |
| CPCM Dielectric | -0.0264989 | Eh |
| Nuclear Repulsion | 2753.10929578 | Eh |
| Dispersion correction | -0.023816655 | Eh |
Report data
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