GENERAL INFO
| Title: | imibenconazole_trans_CONF38_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208516 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721637 |
| Cl2 | C21 | 1.734410 |
| Cl3 | C24 | 1.730427 |
| S4 | C10 | 1.810660 |
| S4 | C11 | 1.741914 |
| N5 | C9 | 1.440533 |
| N5 | N7 | 1.334952 |
| N5 | C18 | 1.334269 |
| N6 | C15 | 1.391750 |
| N6 | C11 | 1.264758 |
| N7 | C25 | 1.306005 |
| N8 | C25 | 1.347058 |
| N8 | C18 | 1.308900 |
| C9 | C11 | 1.517240 |
| C9 | H27 | 1.089375 |
| C9 | H26 | 1.089136 |
| C10 | C12 | 1.502286 |
| C10 | H29 | 1.092555 |
| C10 | H28 | 1.089182 |
| C12 | C13 | 1.389944 |
| C12 | C14 | 1.389810 |
| C13 | C16 | 1.385873 |
| C13 | H30 | 1.082469 |
| C14 | C17 | 1.385674 |
| C14 | H31 | 1.082671 |
| C15 | C19 | 1.396627 |
| C15 | C20 | 1.392117 |
| C16 | C21 | 1.385310 |
| C16 | H32 | 1.081432 |
| C17 | C21 | 1.384334 |
| C17 | H33 | 1.081446 |
| C18 | H34 | 1.079032 |
| C19 | C22 | 1.383969 |
| C20 | C23 | 1.385331 |
| C20 | H35 | 1.082143 |
| C22 | C24 | 1.385475 |
| C22 | H36 | 1.081062 |
| C23 | C24 | 1.384653 |
| C23 | H37 | 1.080964 |
| C25 | H38 | 1.078521 |
Solvation input
| CPCM Dielectric | -0.03295011Eh |
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 | -2653.52979243 | Eh |
| Nuclear Repulsion | 2856.89259826 | Eh |
| Electronic Energy | -5510.42239068 | Eh |
| One Electron Energy | -9330.36408726 | Eh |
| Two Electron Energy | 3819.94169657 | Eh |
| Potential Energy | -5300.78964817 | Eh |
| Kinetic Energy | 2647.25985575 | Eh |
| Virial Ratio | 2.00236846 | |
| Dispersion correction | -0.026968953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.42330 | 1.99894 | 0.57564 |
| y | 17.67215 | -15.76806 | 1.90410 |
| z | -8.68634 | 6.07027 | -2.61607 |
| μ [Debye] | 8.35350 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52979243 | Eh |
| Final Single Point Energy | -2653.55676138 | |
| CPCM Dielectric | -0.03295011 | Eh |
| Nuclear Repulsion | 2856.89259826 | Eh |
| Dispersion correction | -0.026968953 | Eh |
Report data
This HTML file
