GENERAL INFO
| Title: | imibenconazole_trans_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436763 |
| 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 | 1.726180 |
| Cl2 | C21 | 1.732927 |
| Cl3 | C24 | 1.730941 |
| S4 | C11 | 1.751826 |
| S4 | C10 | 1.818850 |
| N5 | N7 | 1.335874 |
| N5 | C9 | 1.437405 |
| N5 | C18 | 1.335748 |
| N6 | C11 | 1.260189 |
| N6 | C15 | 1.386432 |
| N7 | C25 | 1.305862 |
| N8 | C18 | 1.308765 |
| N8 | C25 | 1.348725 |
| C9 | H26 | 1.091577 |
| C9 | C11 | 1.515915 |
| C9 | H27 | 1.089647 |
| C10 | C12 | 1.498040 |
| C10 | H28 | 1.088199 |
| C10 | H29 | 1.091170 |
| C12 | C13 | 1.392640 |
| C12 | C14 | 1.390443 |
| C13 | H30 | 1.083223 |
| C13 | C16 | 1.385038 |
| C14 | H31 | 1.081172 |
| C14 | C17 | 1.387512 |
| C15 | C19 | 1.394195 |
| C15 | C20 | 1.393872 |
| C16 | C21 | 1.387215 |
| C16 | H32 | 1.081392 |
| C17 | C21 | 1.384411 |
| C17 | H33 | 1.081365 |
| C18 | H34 | 1.078500 |
| C19 | C22 | 1.384226 |
| C20 | C23 | 1.382669 |
| C20 | H35 | 1.082133 |
| C22 | C24 | 1.384497 |
| C22 | H36 | 1.081145 |
| C23 | C24 | 1.385088 |
| C23 | H37 | 1.081104 |
| C25 | H38 | 1.078351 |
Solvation input
| CPCM Dielectric | -0.03045920Eh |
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 | -2653.52902710 | Eh |
| Nuclear Repulsion | 2775.46460804 | Eh |
| Electronic Energy | -5428.99363514 | Eh |
| One Electron Energy | -9166.71162869 | Eh |
| Two Electron Energy | 3737.71799355 | Eh |
| Potential Energy | -5300.76869040 | Eh |
| Kinetic Energy | 2647.23966330 | Eh |
| Virial Ratio | 2.00237582 | |
| Dispersion correction | -0.025688508 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.48564 | 6.66054 | -1.82510 |
| y | 13.79312 | -11.92530 | 1.86782 |
| z | 4.67567 | -4.38996 | 0.28572 |
| μ [Debye] | 6.67743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5290271 | Eh |
| Final Single Point Energy | -2653.55471561 | |
| CPCM Dielectric | -0.0304592 | Eh |
| Nuclear Repulsion | 2775.46460804 | Eh |
| Dispersion correction | -0.025688508 | Eh |
Report data
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