GENERAL INFO
| Title: | imibenconazole_trans_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208528 |
| 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 | 1.727408 |
| Cl2 | C21 | 1.734016 |
| Cl3 | C24 | 1.730177 |
| S4 | C10 | 1.816122 |
| S4 | C11 | 1.750633 |
| N5 | C9 | 1.436621 |
| N5 | N7 | 1.336143 |
| N5 | C18 | 1.334006 |
| N6 | C15 | 1.388342 |
| N6 | C11 | 1.263636 |
| N7 | C25 | 1.306609 |
| N8 | C25 | 1.346611 |
| N8 | C18 | 1.308386 |
| C9 | C11 | 1.513424 |
| C9 | H27 | 1.090275 |
| C9 | H26 | 1.088969 |
| C10 | C12 | 1.500513 |
| C10 | H29 | 1.091928 |
| C10 | H28 | 1.088409 |
| C12 | C14 | 1.391154 |
| C12 | C13 | 1.389593 |
| C13 | C16 | 1.386541 |
| C13 | H30 | 1.082064 |
| C14 | C17 | 1.385413 |
| C14 | H31 | 1.082957 |
| C15 | C19 | 1.397969 |
| C15 | C20 | 1.393359 |
| C16 | C21 | 1.383855 |
| C16 | H32 | 1.081387 |
| C17 | C21 | 1.385971 |
| C17 | H33 | 1.081470 |
| C18 | H34 | 1.078801 |
| C19 | C22 | 1.385521 |
| C20 | C23 | 1.383247 |
| C20 | H35 | 1.081672 |
| C22 | C24 | 1.384060 |
| C22 | H36 | 1.081108 |
| C23 | C24 | 1.385673 |
| C23 | H37 | 1.081040 |
| C25 | H38 | 1.078338 |
Solvation input
| CPCM Dielectric | -0.02951762Eh |
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 | -2653.52944174 | Eh |
| Nuclear Repulsion | 2794.44721486 | Eh |
| Electronic Energy | -5447.97665660 | Eh |
| One Electron Energy | -9204.23903267 | Eh |
| Two Electron Energy | 3756.26237607 | Eh |
| Potential Energy | -5300.78875306 | Eh |
| Kinetic Energy | 2647.25931132 | Eh |
| Virial Ratio | 2.00236854 | |
| Dispersion correction | -0.024820932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.55462 | -0.11884 | 0.43578 |
| y | 19.34698 | -19.17611 | 0.17088 |
| z | -5.84917 | 4.10044 | -1.74873 |
| μ [Debye] | 4.60140 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52944174 | Eh |
| Final Single Point Energy | -2653.55426267 | |
| CPCM Dielectric | -0.02951762 | Eh |
| Nuclear Repulsion | 2794.44721486 | Eh |
| Dispersion correction | -0.024820932 | Eh |
Report data
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