GENERAL INFO
| Title: | imibenconazole_trans_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436753 |
| 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 | 1.722452 |
| Cl2 | C21 | 1.734521 |
| Cl3 | C24 | 1.730675 |
| S4 | C11 | 1.742167 |
| S4 | C10 | 1.812063 |
| N5 | C18 | 1.334347 |
| N5 | C9 | 1.439365 |
| N5 | N7 | 1.335347 |
| N6 | C15 | 1.390199 |
| N6 | C11 | 1.264030 |
| N7 | C25 | 1.305622 |
| N8 | C18 | 1.308427 |
| N8 | C25 | 1.347064 |
| C9 | H27 | 1.089437 |
| C9 | H26 | 1.089471 |
| C9 | C11 | 1.518419 |
| C10 | H28 | 1.089244 |
| C10 | H29 | 1.092270 |
| C10 | C12 | 1.501013 |
| C12 | C14 | 1.389999 |
| C12 | C13 | 1.389400 |
| C13 | H30 | 1.082227 |
| C13 | C16 | 1.385487 |
| C14 | H31 | 1.082802 |
| C14 | C17 | 1.385863 |
| C15 | C20 | 1.392171 |
| C15 | C19 | 1.396554 |
| C16 | H32 | 1.081199 |
| C16 | C21 | 1.384003 |
| C17 | H33 | 1.081341 |
| C17 | C21 | 1.385580 |
| C18 | H34 | 1.078918 |
| C19 | C22 | 1.383469 |
| C20 | C23 | 1.385512 |
| C20 | H35 | 1.082113 |
| C22 | C24 | 1.385472 |
| C22 | H36 | 1.081028 |
| C23 | C24 | 1.384581 |
| C23 | H37 | 1.080885 |
| C25 | H38 | 1.078327 |
Solvation input
| CPCM Dielectric | -0.03374908Eh |
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 | -2653.53007385 | Eh |
| Nuclear Repulsion | 2844.01216809 | Eh |
| Electronic Energy | -5497.54224194 | Eh |
| One Electron Energy | -9304.64754208 | Eh |
| Two Electron Energy | 3807.10530014 | Eh |
| Potential Energy | -5300.79122057 | Eh |
| Kinetic Energy | 2647.26114671 | Eh |
| Virial Ratio | 2.00236808 | |
| Dispersion correction | -0.026773372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.50396 | 1.86916 | 0.36520 |
| y | 18.03018 | -15.92208 | 2.10810 |
| z | -8.75243 | 6.12044 | -2.63199 |
| μ [Debye] | 8.62146 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53007385 | Eh |
| Final Single Point Energy | -2653.55684723 | |
| CPCM Dielectric | -0.03374908 | Eh |
| Nuclear Repulsion | 2844.01216809 | Eh |
| Dispersion correction | -0.026773372 | Eh |
Report data
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