GENERAL INFO
| Title: | imibenconazole_trans_CONF101_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436767 |
| 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 | 1.724254 |
| Cl2 | C21 | 1.732866 |
| Cl3 | C24 | 1.729893 |
| S4 | C11 | 1.747876 |
| S4 | C10 | 1.811253 |
| N5 | N7 | 1.335080 |
| N5 | C18 | 1.334592 |
| N5 | C9 | 1.438868 |
| N6 | C11 | 1.265465 |
| N6 | C15 | 1.391021 |
| N7 | C25 | 1.306759 |
| N8 | C18 | 1.309478 |
| N8 | C25 | 1.347905 |
| C9 | H26 | 1.089105 |
| C9 | C11 | 1.519494 |
| C9 | H27 | 1.090330 |
| C10 | H28 | 1.090972 |
| C10 | H29 | 1.089468 |
| C10 | C12 | 1.502495 |
| C12 | C13 | 1.390764 |
| C12 | C14 | 1.392773 |
| C13 | H30 | 1.082838 |
| C13 | C16 | 1.387789 |
| C14 | H31 | 1.082480 |
| C14 | C17 | 1.385221 |
| C15 | C20 | 1.393987 |
| C15 | C19 | 1.395567 |
| C16 | H32 | 1.081316 |
| C16 | C21 | 1.384105 |
| C17 | H33 | 1.081353 |
| C17 | C21 | 1.386696 |
| C18 | H34 | 1.078165 |
| C19 | C22 | 1.384285 |
| C20 | H35 | 1.082268 |
| C20 | C23 | 1.383503 |
| C22 | H36 | 1.081012 |
| C22 | C24 | 1.384542 |
| C23 | C24 | 1.384735 |
| C23 | H37 | 1.081034 |
| C25 | H38 | 1.078359 |
Solvation input
| CPCM Dielectric | -0.03409481Eh |
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 | -2653.52923849 | Eh |
| Nuclear Repulsion | 2751.02440590 | Eh |
| Electronic Energy | -5404.55364438 | Eh |
| One Electron Energy | -9118.42706871 | Eh |
| Two Electron Energy | 3713.87342433 | Eh |
| Potential Energy | -5300.75998080 | Eh |
| Kinetic Energy | 2647.23074231 | Eh |
| Virial Ratio | 2.00237928 | |
| Dispersion correction | -0.025106521 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.79197 | 2.28208 | 0.49012 |
| y | 16.68873 | -14.22893 | 2.45980 |
| z | -6.54651 | 4.42629 | -2.12021 |
| μ [Debye] | 8.34784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52923849 | Eh |
| Final Single Point Energy | -2653.55434501 | |
| CPCM Dielectric | -0.03409481 | Eh |
| Nuclear Repulsion | 2751.0244059 | Eh |
| Dispersion correction | -0.025106521 | Eh |
Report data
This HTML file
