GENERAL INFO
| Title: | imibenconazole_trans_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436746 |
| 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 | 1.730342 |
| Cl2 | C21 | 1.734198 |
| Cl3 | C24 | 1.731260 |
| S4 | C10 | 1.814167 |
| S4 | C11 | 1.751759 |
| N5 | C18 | 1.334084 |
| N5 | N7 | 1.335383 |
| N5 | C9 | 1.434992 |
| N6 | C11 | 1.258973 |
| N6 | C15 | 1.383866 |
| N7 | C25 | 1.306747 |
| N8 | C18 | 1.308333 |
| N8 | C25 | 1.346801 |
| C9 | H27 | 1.090779 |
| C9 | H26 | 1.090001 |
| C9 | C11 | 1.514293 |
| C10 | H29 | 1.088765 |
| C10 | H28 | 1.091731 |
| C10 | C12 | 1.501103 |
| C12 | C14 | 1.390662 |
| C12 | C13 | 1.390243 |
| C13 | H30 | 1.082045 |
| C13 | C16 | 1.386280 |
| C14 | H31 | 1.083035 |
| C14 | C17 | 1.386347 |
| C15 | C20 | 1.395893 |
| C15 | C19 | 1.395274 |
| C16 | C21 | 1.385108 |
| C16 | H32 | 1.081392 |
| C17 | H33 | 1.081349 |
| C17 | C21 | 1.385974 |
| C18 | H34 | 1.078849 |
| C19 | C22 | 1.385346 |
| C20 | C23 | 1.381469 |
| C20 | H35 | 1.081436 |
| C22 | H36 | 1.080976 |
| C22 | C24 | 1.382857 |
| C23 | C24 | 1.385888 |
| C23 | H37 | 1.081093 |
| C25 | H38 | 1.078507 |
Solvation input
| CPCM Dielectric | -0.02871127Eh |
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 | -2653.52848413 | Eh |
| Nuclear Repulsion | 2806.10116531 | Eh |
| Electronic Energy | -5459.62964945 | Eh |
| One Electron Energy | -9228.30857437 | Eh |
| Two Electron Energy | 3768.67892493 | Eh |
| Potential Energy | -5300.77909738 | Eh |
| Kinetic Energy | 2647.25061324 | Eh |
| Virial Ratio | 2.00237147 | |
| Dispersion correction | -0.026143193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.47509 | 7.47566 | -0.99944 |
| y | 12.87147 | -11.04352 | 1.82795 |
| z | -2.32065 | 3.55606 | 1.23541 |
| μ [Debye] | 6.15646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52848413 | Eh |
| Final Single Point Energy | -2653.55462733 | |
| CPCM Dielectric | -0.02871127 | Eh |
| Nuclear Repulsion | 2806.10116531 | Eh |
| Dispersion correction | -0.026143193 | Eh |
Report data
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