GENERAL INFO
| Title: | imibenconazole_trans_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208497 |
| 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 | 1.729976 |
| Cl2 | C21 | 1.732311 |
| Cl3 | C24 | 1.730870 |
| S4 | C10 | 1.817839 |
| S4 | C11 | 1.747372 |
| N5 | C9 | 1.434503 |
| N5 | N7 | 1.335374 |
| N5 | C18 | 1.333944 |
| N6 | C15 | 1.388637 |
| N6 | C11 | 1.264885 |
| N7 | C25 | 1.306841 |
| N8 | C25 | 1.346734 |
| N8 | C18 | 1.308226 |
| C9 | C11 | 1.513422 |
| C9 | H27 | 1.091144 |
| C9 | H26 | 1.090904 |
| C10 | C12 | 1.497341 |
| C10 | H28 | 1.089069 |
| C10 | H29 | 1.088824 |
| C12 | C13 | 1.391389 |
| C12 | C14 | 1.390784 |
| C13 | C16 | 1.385998 |
| C13 | H30 | 1.083013 |
| C14 | C17 | 1.386498 |
| C14 | H31 | 1.082749 |
| C15 | C19 | 1.396355 |
| C15 | C20 | 1.394797 |
| C16 | C21 | 1.386309 |
| C16 | H32 | 1.081178 |
| C17 | C21 | 1.385825 |
| C17 | H33 | 1.081275 |
| C18 | H34 | 1.078901 |
| C19 | C22 | 1.385397 |
| C20 | C23 | 1.381887 |
| C20 | H35 | 1.081273 |
| C22 | C24 | 1.383009 |
| C22 | H36 | 1.081089 |
| C23 | C24 | 1.385627 |
| C23 | H37 | 1.081064 |
| C25 | H38 | 1.078535 |
Solvation input
| CPCM Dielectric | -0.03004866Eh |
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 | -2653.53232610 | Eh |
| Nuclear Repulsion | 2630.76349776 | Eh |
| Electronic Energy | -5284.29582387 | Eh |
| One Electron Energy | -8877.14972004 | Eh |
| Two Electron Energy | 3592.85389617 | Eh |
| Potential Energy | -5300.76981869 | Eh |
| Kinetic Energy | 2647.23749258 | Eh |
| Virial Ratio | 2.00237789 | |
| Dispersion correction | -0.022654660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.98669 | 2.25086 | -0.73583 |
| y | 8.43981 | -8.36880 | 0.07101 |
| z | -3.66476 | 4.21830 | 0.55354 |
| μ [Debye] | 2.34741 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5323261 | Eh |
| Final Single Point Energy | -2653.55498076 | |
| CPCM Dielectric | -0.03004866 | Eh |
| Nuclear Repulsion | 2630.76349776 | Eh |
| Dispersion correction | -0.022654660 | Eh |
Report data
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