GENERAL INFO
| Title: | imibenconazole_trans_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436813 |
| 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 | 1.730919 |
| Cl2 | C21 | 1.732236 |
| Cl3 | C24 | 1.729254 |
| S4 | C11 | 1.749728 |
| S4 | C10 | 1.821448 |
| N5 | C18 | 1.337229 |
| N5 | N7 | 1.334411 |
| N5 | C9 | 1.434351 |
| N6 | C11 | 1.260448 |
| N6 | C15 | 1.388462 |
| N7 | C25 | 1.307885 |
| N8 | C25 | 1.349269 |
| N8 | C18 | 1.308215 |
| C9 | C11 | 1.516770 |
| C9 | H26 | 1.091236 |
| C9 | H27 | 1.091270 |
| C10 | H28 | 1.089853 |
| C10 | C12 | 1.497609 |
| C10 | H29 | 1.090315 |
| C12 | C13 | 1.393211 |
| C12 | C14 | 1.390605 |
| C13 | H30 | 1.082445 |
| C13 | C16 | 1.384606 |
| C14 | C17 | 1.387454 |
| C14 | H31 | 1.083206 |
| C15 | C19 | 1.396348 |
| C15 | C20 | 1.394065 |
| C16 | H32 | 1.081662 |
| C16 | C21 | 1.387314 |
| C17 | H33 | 1.081610 |
| C17 | C21 | 1.384519 |
| C18 | H34 | 1.079099 |
| C19 | C22 | 1.384838 |
| C20 | H35 | 1.081655 |
| C20 | C23 | 1.381979 |
| C22 | C24 | 1.383502 |
| C22 | H36 | 1.081264 |
| C23 | C24 | 1.385650 |
| C23 | H37 | 1.081229 |
| C25 | H38 | 1.078822 |
Solvation input
| CPCM Dielectric | -0.02623162Eh |
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 | -2653.54184349 | Eh |
| Nuclear Repulsion | 2697.96310540 | Eh |
| Electronic Energy | -5351.50494889 | Eh |
| One Electron Energy | -9011.64600727 | Eh |
| Two Electron Energy | 3660.14105838 | Eh |
| Potential Energy | -5300.75397530 | Eh |
| Kinetic Energy | 2647.21213180 | Eh |
| Virial Ratio | 2.00239109 | |
| Dispersion correction | -0.023973676 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.44681 | 5.76493 | -0.68188 |
| y | 9.34323 | -8.42149 | 0.92174 |
| z | -0.00807 | 1.52322 | 1.51515 |
| μ [Debye] | 4.82958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54184349 | Eh |
| Final Single Point Energy | -2653.56581717 | |
| CPCM Dielectric | -0.02623162 | Eh |
| Nuclear Repulsion | 2697.9631054 | Eh |
| Dispersion correction | -0.023973676 | Eh |
Report data
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