GENERAL INFO
| Title: | imibenconazole_trans_CONF86_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208487 |
| 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 | 1.728740 |
| Cl2 | C21 | 1.733671 |
| Cl3 | C24 | 1.729668 |
| S4 | C10 | 1.815278 |
| S4 | C11 | 1.750750 |
| N5 | C9 | 1.435367 |
| N5 | N7 | 1.335082 |
| N5 | C18 | 1.334742 |
| N6 | C15 | 1.388091 |
| N6 | C11 | 1.262854 |
| N7 | C25 | 1.305985 |
| N8 | C25 | 1.346937 |
| N8 | C18 | 1.308142 |
| C9 | C11 | 1.513024 |
| C9 | H26 | 1.090832 |
| C9 | H27 | 1.089696 |
| C10 | C12 | 1.501054 |
| C10 | H28 | 1.092128 |
| C10 | H29 | 1.088732 |
| C12 | C14 | 1.390827 |
| C12 | C13 | 1.390019 |
| C13 | C16 | 1.386375 |
| C13 | H30 | 1.082161 |
| C14 | C17 | 1.386192 |
| C14 | H31 | 1.082802 |
| C15 | C20 | 1.395325 |
| C15 | C19 | 1.394931 |
| C16 | C21 | 1.385005 |
| C16 | H32 | 1.081366 |
| C17 | C21 | 1.386253 |
| C17 | H33 | 1.081444 |
| C18 | H34 | 1.078764 |
| C19 | C22 | 1.386068 |
| C20 | C23 | 1.382176 |
| C20 | H35 | 1.082157 |
| C22 | C24 | 1.383510 |
| C22 | H36 | 1.081017 |
| C23 | C24 | 1.386609 |
| C23 | H37 | 1.081004 |
| C25 | H38 | 1.078403 |
Solvation input
| CPCM Dielectric | -0.02920480Eh |
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 | -2653.53021902 | Eh |
| Nuclear Repulsion | 2725.13015434 | Eh |
| Electronic Energy | -5378.66037336 | Eh |
| One Electron Energy | -9065.70931119 | Eh |
| Two Electron Energy | 3687.04893784 | Eh |
| Potential Energy | -5300.78369996 | Eh |
| Kinetic Energy | 2647.25348094 | Eh |
| Virial Ratio | 2.00237104 | |
| Dispersion correction | -0.022986623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.86922 | 5.80671 | -0.06251 |
| y | 17.17275 | -17.13848 | 0.03427 |
| z | 0.78470 | 0.56070 | 1.34540 |
| μ [Debye] | 3.42454 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53021902 | Eh |
| Final Single Point Energy | -2653.55320564 | |
| CPCM Dielectric | -0.0292048 | Eh |
| Nuclear Repulsion | 2725.13015434 | Eh |
| Dispersion correction | -0.022986623 | Eh |
Report data
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