GENERAL INFO
| Title: | imibenconazole_trans_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436797 |
| 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 | 1.723798 |
| Cl2 | C21 | 1.733476 |
| Cl3 | C24 | 1.731222 |
| S4 | C10 | 1.818612 |
| S4 | C11 | 1.751390 |
| N5 | C18 | 1.336750 |
| N5 | C9 | 1.435138 |
| N5 | N7 | 1.334047 |
| N6 | C15 | 1.385075 |
| N6 | C11 | 1.258921 |
| N7 | C25 | 1.307609 |
| N8 | C25 | 1.349281 |
| N8 | C18 | 1.308749 |
| C9 | H27 | 1.091699 |
| C9 | C11 | 1.516161 |
| C9 | H26 | 1.091154 |
| C10 | C12 | 1.498480 |
| C10 | H29 | 1.088865 |
| C10 | H28 | 1.091470 |
| C12 | C14 | 1.392646 |
| C12 | C13 | 1.390385 |
| C13 | H30 | 1.081545 |
| C13 | C16 | 1.387633 |
| C14 | H31 | 1.083608 |
| C14 | C17 | 1.384950 |
| C15 | C19 | 1.395584 |
| C15 | C20 | 1.394153 |
| C16 | H32 | 1.081649 |
| C16 | C21 | 1.384362 |
| C17 | C21 | 1.387134 |
| C17 | H33 | 1.081609 |
| C18 | H34 | 1.078789 |
| C19 | C22 | 1.384073 |
| C20 | C23 | 1.383862 |
| C20 | H35 | 1.082758 |
| C22 | C24 | 1.384723 |
| C22 | H36 | 1.081371 |
| C23 | C24 | 1.384961 |
| C23 | H37 | 1.081306 |
| C25 | H38 | 1.078884 |
Solvation input
| CPCM Dielectric | -0.02954202Eh |
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 | -2653.54208844 | Eh |
| Nuclear Repulsion | 2768.35552310 | Eh |
| Electronic Energy | -5421.89761154 | Eh |
| One Electron Energy | -9152.58156913 | Eh |
| Two Electron Energy | 3730.68395759 | Eh |
| Potential Energy | -5300.76316069 | Eh |
| Kinetic Energy | 2647.22107225 | Eh |
| Virial Ratio | 2.00238779 | |
| Dispersion correction | -0.025305270 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.87160 | 5.39902 | -1.47258 |
| y | 13.89288 | -12.71850 | 1.17438 |
| z | -4.92297 | 3.67144 | -1.25153 |
| μ [Debye] | 5.74805 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54208844 | Eh |
| Final Single Point Energy | -2653.56739371 | |
| CPCM Dielectric | -0.02954202 | Eh |
| Nuclear Repulsion | 2768.3555231 | Eh |
| Dispersion correction | -0.025305270 | Eh |
Report data
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