GENERAL INFO
| Title: | imibenconazole_trans_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436747 |
| 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 | 1.722353 |
| Cl2 | C21 | 1.734210 |
| Cl3 | C24 | 1.730869 |
| S4 | C11 | 1.740864 |
| S4 | C10 | 1.812063 |
| N5 | N7 | 1.334549 |
| N5 | C18 | 1.335032 |
| N5 | C9 | 1.440625 |
| N6 | C11 | 1.264753 |
| N6 | C15 | 1.391286 |
| N7 | C25 | 1.306284 |
| N8 | C18 | 1.308810 |
| N8 | C25 | 1.347585 |
| C9 | H26 | 1.089298 |
| C9 | H27 | 1.089513 |
| C9 | C11 | 1.517316 |
| C10 | H28 | 1.089099 |
| C10 | H29 | 1.092391 |
| C10 | C12 | 1.501753 |
| C12 | C14 | 1.390294 |
| C12 | C13 | 1.389681 |
| C13 | H30 | 1.082578 |
| C13 | C16 | 1.385730 |
| C14 | H31 | 1.082599 |
| C14 | C17 | 1.385600 |
| C15 | C20 | 1.392148 |
| C15 | C19 | 1.396781 |
| C16 | H32 | 1.081454 |
| C16 | C21 | 1.384246 |
| C17 | H33 | 1.081513 |
| C17 | C21 | 1.385674 |
| C18 | H34 | 1.079036 |
| C19 | C22 | 1.384081 |
| C20 | H35 | 1.082176 |
| C20 | C23 | 1.385308 |
| C22 | C24 | 1.385617 |
| C22 | H36 | 1.081068 |
| C23 | C24 | 1.384603 |
| C23 | H37 | 1.081033 |
| C25 | H38 | 1.078554 |
Solvation input
| CPCM Dielectric | -0.03254736Eh |
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 | -2653.52950278 | Eh |
| Nuclear Repulsion | 2855.99369832 | Eh |
| Electronic Energy | -5509.52320110 | Eh |
| One Electron Energy | -9328.54963794 | Eh |
| Two Electron Energy | 3819.02643684 | Eh |
| Potential Energy | -5300.78417124 | Eh |
| Kinetic Energy | 2647.25466846 | Eh |
| Virial Ratio | 2.00237032 | |
| Dispersion correction | -0.026896660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36095 | 1.93593 | 0.57499 |
| y | 17.56048 | -15.75150 | 1.80898 |
| z | -8.78471 | 6.14774 | -2.63698 |
| μ [Debye] | 8.25856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52950278 | Eh |
| Final Single Point Energy | -2653.55639944 | |
| CPCM Dielectric | -0.03254736 | Eh |
| Nuclear Repulsion | 2855.99369832 | Eh |
| Dispersion correction | -0.026896660 | Eh |
Report data
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