GENERAL INFO
| Title: | imibenconazole_trans_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208506 |
| 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 | 1.725173 |
| Cl2 | C21 | 1.733804 |
| Cl3 | C24 | 1.729581 |
| S4 | C10 | 1.814318 |
| S4 | C11 | 1.757666 |
| N5 | C9 | 1.434012 |
| N5 | N7 | 1.336458 |
| N5 | C18 | 1.331862 |
| N6 | C15 | 1.385415 |
| N6 | C11 | 1.259919 |
| N7 | C25 | 1.305131 |
| N8 | C25 | 1.346844 |
| N8 | C18 | 1.309781 |
| C9 | C11 | 1.517292 |
| C9 | H26 | 1.090997 |
| C9 | H27 | 1.088813 |
| C10 | C12 | 1.502654 |
| C10 | H29 | 1.093428 |
| C10 | H28 | 1.089048 |
| C12 | C14 | 1.391267 |
| C12 | C13 | 1.389204 |
| C13 | C16 | 1.385951 |
| C13 | H30 | 1.081882 |
| C14 | C17 | 1.385120 |
| C14 | H31 | 1.082646 |
| C15 | C19 | 1.396708 |
| C15 | C20 | 1.393629 |
| C16 | C21 | 1.384939 |
| C16 | H32 | 1.081267 |
| C17 | C21 | 1.384333 |
| C17 | H33 | 1.080754 |
| C18 | H34 | 1.078153 |
| C19 | C22 | 1.384682 |
| C20 | C23 | 1.382611 |
| C20 | H35 | 1.081786 |
| C22 | C24 | 1.382213 |
| C22 | H36 | 1.080595 |
| C23 | C24 | 1.385401 |
| C23 | H37 | 1.081023 |
| C25 | H38 | 1.078610 |
Solvation input
| CPCM Dielectric | -0.03470248Eh |
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 | -2653.52614209 | Eh |
| Nuclear Repulsion | 2857.46363576 | Eh |
| Electronic Energy | -5510.98977785 | Eh |
| One Electron Energy | -9330.78931663 | Eh |
| Two Electron Energy | 3819.79953878 | Eh |
| Potential Energy | -5300.78514198 | Eh |
| Kinetic Energy | 2647.25899989 | Eh |
| Virial Ratio | 2.00236741 | |
| Dispersion correction | -0.028218038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.99327 | -6.03519 | -1.04192 |
| y | 19.71591 | -18.02881 | 1.68710 |
| z | -8.97312 | 6.08287 | -2.89025 |
| μ [Debye] | 8.90914 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52614209 | Eh |
| Final Single Point Energy | -2653.55436013 | |
| CPCM Dielectric | -0.03470248 | Eh |
| Nuclear Repulsion | 2857.46363576 | Eh |
| Dispersion correction | -0.028218038 | Eh |
Report data
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