GENERAL INFO
| Title: | imibenconazole_cis_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208757 |
| 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 | 1.728747 |
| Cl2 | C21 | 1.733391 |
| Cl3 | C24 | 1.729706 |
| S4 | C10 | 1.815394 |
| S4 | C11 | 1.751118 |
| N5 | C9 | 1.435465 |
| N5 | C18 | 1.335362 |
| N5 | N7 | 1.334721 |
| N6 | C15 | 1.386823 |
| N6 | C11 | 1.262229 |
| N7 | C25 | 1.305975 |
| N8 | C25 | 1.347519 |
| N8 | C18 | 1.308147 |
| C9 | C11 | 1.512945 |
| C9 | H27 | 1.090754 |
| C9 | H26 | 1.089760 |
| C10 | C12 | 1.501446 |
| C10 | H29 | 1.091945 |
| C10 | H28 | 1.088501 |
| C12 | C14 | 1.390936 |
| C12 | C13 | 1.390339 |
| C13 | C16 | 1.386423 |
| C13 | H30 | 1.082256 |
| C14 | C17 | 1.386273 |
| C14 | H31 | 1.082721 |
| C15 | C20 | 1.395775 |
| C15 | C19 | 1.394496 |
| C16 | C21 | 1.385042 |
| C16 | H32 | 1.081414 |
| C17 | C21 | 1.386256 |
| C17 | H33 | 1.081442 |
| C18 | H34 | 1.078776 |
| C19 | C22 | 1.386498 |
| C20 | C23 | 1.381513 |
| C20 | H35 | 1.082387 |
| C22 | C24 | 1.383364 |
| C22 | H36 | 1.081089 |
| C23 | C24 | 1.386917 |
| C23 | H37 | 1.080947 |
| C25 | H38 | 1.078292 |
Solvation input
| CPCM Dielectric | -0.02921481Eh |
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 | -2653.53000484 | Eh |
| Nuclear Repulsion | 2727.96779703 | Eh |
| Electronic Energy | -5381.49780186 | Eh |
| One Electron Energy | -9071.42135559 | Eh |
| Two Electron Energy | 3689.92355372 | Eh |
| Potential Energy | -5300.78024536 | Eh |
| Kinetic Energy | 2647.25024052 | Eh |
| Virial Ratio | 2.00237218 | |
| Dispersion correction | -0.023145933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.73946 | -7.02773 | -0.28826 |
| y | -16.42136 | 15.75246 | -0.66891 |
| z | 4.68220 | -5.88727 | -1.20507 |
| μ [Debye] | 3.57909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53000484 | Eh |
| Final Single Point Energy | -2653.55315077 | |
| CPCM Dielectric | -0.02921481 | Eh |
| Nuclear Repulsion | 2727.96779703 | Eh |
| Dispersion correction | -0.023145933 | Eh |
Report data
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