GENERAL INFO
| Title: | imibenconazole_trans_CONF104_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208537 |
| 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 | 1.726088 |
| Cl2 | C21 | 1.732112 |
| Cl3 | C24 | 1.731252 |
| S4 | C10 | 1.819818 |
| S4 | C11 | 1.747090 |
| N5 | C9 | 1.439076 |
| N5 | N7 | 1.336114 |
| N5 | C18 | 1.335037 |
| N6 | C15 | 1.390827 |
| N6 | C11 | 1.264959 |
| N7 | C25 | 1.305591 |
| N8 | C25 | 1.348003 |
| N8 | C18 | 1.308840 |
| C9 | C11 | 1.517463 |
| C9 | H27 | 1.090798 |
| C9 | H26 | 1.089447 |
| C10 | C12 | 1.497616 |
| C10 | H29 | 1.089018 |
| C10 | H28 | 1.088749 |
| C12 | C13 | 1.391530 |
| C12 | C14 | 1.390938 |
| C13 | C16 | 1.385567 |
| C13 | H30 | 1.082837 |
| C14 | C17 | 1.386664 |
| C14 | H31 | 1.082817 |
| C15 | C19 | 1.394300 |
| C15 | C20 | 1.392670 |
| C16 | C21 | 1.386249 |
| C16 | H32 | 1.081183 |
| C17 | C21 | 1.385669 |
| C17 | H33 | 1.081163 |
| C18 | H34 | 1.078465 |
| C19 | C22 | 1.384076 |
| C20 | C23 | 1.383014 |
| C20 | H35 | 1.082087 |
| C22 | C24 | 1.384533 |
| C22 | H36 | 1.081068 |
| C23 | C24 | 1.384483 |
| C23 | H37 | 1.080986 |
| C25 | H38 | 1.078285 |
Solvation input
| CPCM Dielectric | -0.03215439Eh |
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 | -2653.53063345 | Eh |
| Nuclear Repulsion | 2629.43723307 | Eh |
| Electronic Energy | -5282.96786653 | Eh |
| One Electron Energy | -8874.47524553 | Eh |
| Two Electron Energy | 3591.50737900 | Eh |
| Potential Energy | -5300.76676453 | Eh |
| Kinetic Energy | 2647.23613108 | Eh |
| Virial Ratio | 2.00237776 | |
| Dispersion correction | -0.022847505 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.89105 | 3.52491 | -1.36613 |
| y | 7.77627 | -7.09903 | 0.67724 |
| z | -3.80648 | 2.98324 | -0.82324 |
| μ [Debye] | 4.40450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53063345 | Eh |
| Final Single Point Energy | -2653.55348096 | |
| CPCM Dielectric | -0.03215439 | Eh |
| Nuclear Repulsion | 2629.43723307 | Eh |
| Dispersion correction | -0.022847505 | Eh |
Report data
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