GENERAL INFO
| Title: | imibenconazole_trans_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436726 |
| 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 | 1.728738 |
| Cl2 | C21 | 1.733728 |
| Cl3 | C24 | 1.729611 |
| S4 | C11 | 1.749928 |
| S4 | C10 | 1.814979 |
| N5 | C9 | 1.435539 |
| N5 | C18 | 1.334256 |
| N5 | N7 | 1.334715 |
| N6 | C15 | 1.389541 |
| N6 | C11 | 1.263767 |
| N7 | C25 | 1.305972 |
| N8 | C25 | 1.346822 |
| N8 | C18 | 1.308460 |
| C9 | H26 | 1.090795 |
| C9 | H27 | 1.089612 |
| C9 | C11 | 1.513224 |
| C10 | H29 | 1.088478 |
| C10 | C12 | 1.500208 |
| C10 | H28 | 1.091880 |
| C12 | C14 | 1.391564 |
| C12 | C13 | 1.389808 |
| C13 | H30 | 1.081984 |
| C13 | C16 | 1.387228 |
| C14 | H31 | 1.082817 |
| C14 | C17 | 1.385480 |
| C15 | C19 | 1.395264 |
| C15 | C20 | 1.394630 |
| C16 | C21 | 1.384604 |
| C16 | H32 | 1.081385 |
| C17 | H33 | 1.081335 |
| C17 | C21 | 1.386598 |
| C18 | H34 | 1.078669 |
| C19 | C22 | 1.385985 |
| C20 | H35 | 1.082101 |
| C20 | C23 | 1.382379 |
| C22 | C24 | 1.383541 |
| C22 | H36 | 1.081145 |
| C23 | C24 | 1.386505 |
| C23 | H37 | 1.080895 |
| C25 | H38 | 1.078377 |
Solvation input
| CPCM Dielectric | -0.02977938Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53139576 | Eh |
| Nuclear Repulsion | 2713.22798135 | Eh |
| Electronic Energy | -5366.75937712 | Eh |
| One Electron Energy | -9041.95800727 | Eh |
| Two Electron Energy | 3675.19863015 | Eh |
| Potential Energy | -5300.78285727 | Eh |
| Kinetic Energy | 2647.25146150 | Eh |
| Virial Ratio | 2.00237225 | |
| Dispersion correction | -0.022555085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.17727 | 6.18617 | 0.00890 |
| y | 16.23244 | -16.23277 | -0.00034 |
| z | 0.95234 | 0.47476 | 1.42710 |
| μ [Debye] | 3.62748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53139576 | Eh |
| Final Single Point Energy | -2653.55395085 | |
| CPCM Dielectric | -0.02977938 | Eh |
| Nuclear Repulsion | 2713.22798135 | Eh |
| Dispersion correction | -0.022555085 | Eh |
Report data
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