GENERAL INFO
| Title: | imibenconazole_trans_CONF66_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436734 |
| 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 | 1.728257 |
| Cl2 | C21 | 1.733348 |
| Cl3 | C24 | 1.729282 |
| S4 | C11 | 1.752675 |
| S4 | C10 | 1.818157 |
| N5 | N7 | 1.334326 |
| N5 | C9 | 1.442383 |
| N5 | C18 | 1.333622 |
| N6 | C15 | 1.390524 |
| N6 | C11 | 1.263964 |
| N7 | C25 | 1.307185 |
| N8 | C25 | 1.346149 |
| N8 | C18 | 1.309222 |
| C9 | H26 | 1.089227 |
| C9 | H27 | 1.089364 |
| C9 | C11 | 1.513123 |
| C10 | C12 | 1.500332 |
| C10 | H28 | 1.092123 |
| C10 | H29 | 1.088317 |
| C12 | C14 | 1.391971 |
| C12 | C13 | 1.389792 |
| C13 | H30 | 1.082204 |
| C13 | C16 | 1.387799 |
| C14 | H31 | 1.082662 |
| C14 | C17 | 1.385444 |
| C15 | C19 | 1.395082 |
| C15 | C20 | 1.393942 |
| C16 | H32 | 1.081535 |
| C16 | C21 | 1.384779 |
| C17 | H33 | 1.081346 |
| C17 | C21 | 1.386655 |
| C18 | H34 | 1.079152 |
| C19 | C22 | 1.386036 |
| C20 | H35 | 1.082379 |
| C20 | C23 | 1.382445 |
| C22 | C24 | 1.383726 |
| C22 | H36 | 1.081061 |
| C23 | C24 | 1.386276 |
| C23 | H37 | 1.080930 |
| C25 | H38 | 1.078337 |
Solvation input
| CPCM Dielectric | -0.02715196Eh |
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 | -2653.52863178 | Eh |
| Nuclear Repulsion | 2764.79231953 | Eh |
| Electronic Energy | -5418.32095131 | Eh |
| One Electron Energy | -9144.34977066 | Eh |
| Two Electron Energy | 3726.02881935 | Eh |
| Potential Energy | -5300.77251891 | Eh |
| Kinetic Energy | 2647.24388712 | Eh |
| Virial Ratio | 2.00237407 | |
| Dispersion correction | -0.025175334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.78720 | 8.31202 | -0.47518 |
| y | 14.80048 | -15.17090 | -0.37041 |
| z | -1.78257 | 2.77649 | 0.99392 |
| μ [Debye] | 2.95426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52863178 | Eh |
| Final Single Point Energy | -2653.55380711 | |
| CPCM Dielectric | -0.02715196 | Eh |
| Nuclear Repulsion | 2764.79231953 | Eh |
| Dispersion correction | -0.025175334 | Eh |
Report data
This HTML file
