GENERAL INFO
| Title: | imibenconazole_trans_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436762 |
| 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 | 1.726160 |
| Cl2 | C21 | 1.732752 |
| Cl3 | C24 | 1.731014 |
| S4 | C10 | 1.818271 |
| S4 | C11 | 1.751807 |
| N5 | C18 | 1.335898 |
| N5 | C9 | 1.437440 |
| N5 | N7 | 1.336027 |
| N6 | C11 | 1.260297 |
| N6 | C15 | 1.387096 |
| N7 | C25 | 1.306001 |
| N8 | C18 | 1.308658 |
| N8 | C25 | 1.348649 |
| C9 | H27 | 1.091387 |
| C9 | C11 | 1.516180 |
| C9 | H26 | 1.089562 |
| C10 | C12 | 1.497804 |
| C10 | H29 | 1.088244 |
| C10 | H28 | 1.090943 |
| C12 | C14 | 1.392928 |
| C12 | C13 | 1.390656 |
| C13 | H30 | 1.081222 |
| C13 | C16 | 1.387798 |
| C14 | H31 | 1.083214 |
| C14 | C17 | 1.384874 |
| C15 | C19 | 1.394271 |
| C15 | C20 | 1.393701 |
| C16 | H32 | 1.081377 |
| C16 | C21 | 1.384423 |
| C17 | C21 | 1.387247 |
| C17 | H33 | 1.081369 |
| C18 | H34 | 1.078500 |
| C19 | C22 | 1.384118 |
| C20 | C23 | 1.382851 |
| C20 | H35 | 1.082125 |
| C22 | C24 | 1.384519 |
| C22 | H36 | 1.081062 |
| C23 | C24 | 1.385044 |
| C23 | H37 | 1.081055 |
| C25 | H38 | 1.078315 |
Solvation input
| CPCM Dielectric | -0.03051824Eh |
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 | -2653.52924946 | Eh |
| Nuclear Repulsion | 2761.72266490 | Eh |
| Electronic Energy | -5415.25191436 | Eh |
| One Electron Energy | -9139.21374948 | Eh |
| Two Electron Energy | 3723.96183511 | Eh |
| Potential Energy | -5300.76572702 | Eh |
| Kinetic Energy | 2647.23647756 | Eh |
| Virial Ratio | 2.00237711 | |
| Dispersion correction | -0.025350408 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.39294 | 5.65178 | -1.74116 |
| y | 14.49225 | -12.62351 | 1.86874 |
| z | -2.63405 | 2.43671 | -0.19734 |
| μ [Debye] | 6.51154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52924946 | Eh |
| Final Single Point Energy | -2653.55459987 | |
| CPCM Dielectric | -0.03051824 | Eh |
| Nuclear Repulsion | 2761.7226649 | Eh |
| Dispersion correction | -0.025350408 | Eh |
Report data
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