GENERAL INFO
| Title: | imibenconazole_trans_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208507 |
| 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 | 1.730169 |
| Cl2 | C21 | 1.733693 |
| Cl3 | C24 | 1.729904 |
| S4 | C10 | 1.816062 |
| S4 | C11 | 1.750615 |
| N5 | C9 | 1.434553 |
| N5 | C18 | 1.335164 |
| N5 | N7 | 1.335046 |
| N6 | C15 | 1.383795 |
| N6 | C11 | 1.258951 |
| N7 | C25 | 1.306745 |
| N8 | C25 | 1.348071 |
| N8 | C18 | 1.308319 |
| C9 | C11 | 1.514872 |
| C9 | H27 | 1.090715 |
| C9 | H26 | 1.090097 |
| C10 | C12 | 1.501087 |
| C10 | H28 | 1.091934 |
| C10 | H29 | 1.088784 |
| C12 | C13 | 1.390833 |
| C12 | C14 | 1.390176 |
| C13 | C16 | 1.385966 |
| C13 | H30 | 1.082965 |
| C14 | C17 | 1.386486 |
| C14 | H31 | 1.082171 |
| C15 | C20 | 1.395646 |
| C15 | C19 | 1.394917 |
| C16 | C21 | 1.386235 |
| C16 | H32 | 1.081422 |
| C17 | C21 | 1.385028 |
| C17 | H33 | 1.081423 |
| C18 | H34 | 1.078887 |
| C19 | C22 | 1.385093 |
| C20 | C23 | 1.381409 |
| C20 | H35 | 1.081694 |
| C22 | C24 | 1.383438 |
| C22 | H36 | 1.081069 |
| C23 | C24 | 1.386206 |
| C23 | H37 | 1.081124 |
| C25 | H38 | 1.078440 |
Solvation input
| CPCM Dielectric | -0.02867962Eh |
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 | -2653.52820729 | Eh |
| Nuclear Repulsion | 2811.28116455 | Eh |
| Electronic Energy | -5464.80937183 | Eh |
| One Electron Energy | -9238.68865193 | Eh |
| Two Electron Energy | 3773.87928010 | Eh |
| Potential Energy | -5300.77279309 | Eh |
| Kinetic Energy | 2647.24458580 | Eh |
| Virial Ratio | 2.00237365 | |
| Dispersion correction | -0.026315889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.99168 | 7.93889 | -1.05279 |
| y | 13.04304 | -11.41145 | 1.63158 |
| z | -0.30775 | 1.79574 | 1.48799 |
| μ [Debye] | 6.21809 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52820729 | Eh |
| Final Single Point Energy | -2653.55452317 | |
| CPCM Dielectric | -0.02867962 | Eh |
| Nuclear Repulsion | 2811.28116455 | Eh |
| Dispersion correction | -0.026315889 | Eh |
Report data
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