GENERAL INFO
| Title: | imibenconazole_trans_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208607 |
| 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 | 1.724857 |
| Cl2 | C21 | 1.734008 |
| Cl3 | C24 | 1.729357 |
| S4 | C10 | 1.816847 |
| S4 | C11 | 1.752733 |
| N5 | C9 | 1.438471 |
| N5 | C18 | 1.337299 |
| N5 | N7 | 1.335774 |
| N6 | C15 | 1.382309 |
| N6 | C11 | 1.261511 |
| N7 | C25 | 1.307494 |
| N8 | C25 | 1.349027 |
| N8 | C18 | 1.308831 |
| C9 | C11 | 1.515628 |
| C9 | H27 | 1.090125 |
| C9 | H26 | 1.089971 |
| C10 | C12 | 1.499891 |
| C10 | H28 | 1.092103 |
| C10 | H29 | 1.089247 |
| C12 | C13 | 1.391586 |
| C12 | C14 | 1.390239 |
| C13 | C16 | 1.385764 |
| C13 | H30 | 1.083452 |
| C14 | C17 | 1.386402 |
| C14 | H31 | 1.082321 |
| C15 | C19 | 1.397742 |
| C15 | C20 | 1.394790 |
| C16 | C21 | 1.386447 |
| C16 | H32 | 1.081617 |
| C17 | C21 | 1.385079 |
| C17 | H33 | 1.081740 |
| C18 | H34 | 1.079082 |
| C19 | C22 | 1.383227 |
| C20 | C23 | 1.384245 |
| C20 | H35 | 1.082616 |
| C22 | C24 | 1.386150 |
| C22 | H36 | 1.081258 |
| C23 | C24 | 1.384865 |
| C23 | H37 | 1.081252 |
| C25 | H38 | 1.078791 |
Solvation input
| CPCM Dielectric | -0.02751788Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54258617 | Eh |
| Nuclear Repulsion | 2681.29459783 | Eh |
| Electronic Energy | -5334.83718400 | Eh |
| One Electron Energy | -8977.73353280 | Eh |
| Two Electron Energy | 3642.89634880 | Eh |
| Potential Energy | -5300.76069261 | Eh |
| Kinetic Energy | 2647.21810644 | Eh |
| Virial Ratio | 2.00238910 | |
| Dispersion correction | -0.021613277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.62136 | 0.77880 | 0.15744 |
| y | 18.87968 | -19.11990 | -0.24022 |
| z | 0.04379 | -0.14982 | -0.10602 |
| μ [Debye] | 0.77820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54258617 | Eh |
| Final Single Point Energy | -2653.56419945 | |
| CPCM Dielectric | -0.02751788 | Eh |
| Nuclear Repulsion | 2681.29459783 | Eh |
| Dispersion correction | -0.021613277 | Eh |
Report data
This HTML file
