GENERAL INFO
| Title: | imibenconazole_trans_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208590 |
| 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 | 1.727488 |
| Cl2 | C21 | 1.734079 |
| Cl3 | C24 | 1.730205 |
| S4 | C10 | 1.816457 |
| S4 | C11 | 1.749605 |
| N5 | C9 | 1.435474 |
| N5 | C18 | 1.337183 |
| N5 | N7 | 1.335322 |
| N6 | C15 | 1.388524 |
| N6 | C11 | 1.261361 |
| N7 | C25 | 1.306959 |
| N8 | C25 | 1.348863 |
| N8 | C18 | 1.308283 |
| C9 | C11 | 1.512973 |
| C9 | H26 | 1.091289 |
| C9 | H27 | 1.090223 |
| C10 | C12 | 1.500093 |
| C10 | H29 | 1.092304 |
| C10 | H28 | 1.089272 |
| C12 | C13 | 1.391195 |
| C12 | C14 | 1.389561 |
| C13 | C16 | 1.385171 |
| C13 | H30 | 1.083405 |
| C14 | C17 | 1.386430 |
| C14 | H31 | 1.082306 |
| C15 | C19 | 1.397052 |
| C15 | C20 | 1.393982 |
| C16 | C21 | 1.386117 |
| C16 | H32 | 1.081642 |
| C17 | C21 | 1.383978 |
| C17 | H33 | 1.081608 |
| C18 | H34 | 1.078982 |
| C19 | C22 | 1.385867 |
| C20 | C23 | 1.383075 |
| C20 | H35 | 1.082136 |
| C22 | C24 | 1.384086 |
| C22 | H36 | 1.081371 |
| C23 | C24 | 1.385966 |
| C23 | H37 | 1.081291 |
| C25 | H38 | 1.078854 |
Solvation input
| CPCM Dielectric | -0.02681605Eh |
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 | -2653.54343189 | Eh |
| Nuclear Repulsion | 2746.21537732 | Eh |
| Electronic Energy | -5399.75880921 | Eh |
| One Electron Energy | -9107.93732363 | Eh |
| Two Electron Energy | 3708.17851442 | Eh |
| Potential Energy | -5300.77206653 | Eh |
| Kinetic Energy | 2647.22863463 | Eh |
| Virial Ratio | 2.00238544 | |
| Dispersion correction | -0.023449734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.15724 | -2.07093 | 0.08631 |
| y | 20.49719 | -20.42442 | 0.07277 |
| z | -3.83406 | 3.25755 | -0.57651 |
| μ [Debye] | 1.49320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54343189 | Eh |
| Final Single Point Energy | -2653.56688162 | |
| CPCM Dielectric | -0.02681605 | Eh |
| Nuclear Repulsion | 2746.21537732 | Eh |
| Dispersion correction | -0.023449734 | Eh |
Report data
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