GENERAL INFO
| Title: | imibenconazole_trans_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436790 |
| 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 | 1.728353 |
| Cl2 | C21 | 1.733237 |
| Cl3 | C24 | 1.729454 |
| S4 | C11 | 1.753672 |
| S4 | C10 | 1.817387 |
| N5 | N7 | 1.333240 |
| N5 | C9 | 1.441234 |
| N5 | C18 | 1.335790 |
| N6 | C15 | 1.389431 |
| N6 | C11 | 1.261401 |
| N7 | C25 | 1.307843 |
| N8 | C25 | 1.347743 |
| N8 | C18 | 1.309546 |
| C9 | H26 | 1.089718 |
| C9 | H27 | 1.089691 |
| C9 | C11 | 1.514317 |
| C10 | C12 | 1.500733 |
| C10 | H28 | 1.092480 |
| C10 | H29 | 1.088911 |
| C12 | C14 | 1.392156 |
| C12 | C13 | 1.389828 |
| C13 | H30 | 1.082538 |
| C13 | C16 | 1.387787 |
| C14 | H31 | 1.083043 |
| C14 | C17 | 1.385375 |
| C15 | C19 | 1.395448 |
| C15 | C20 | 1.394240 |
| C16 | C21 | 1.384790 |
| C16 | H32 | 1.081820 |
| C17 | H33 | 1.081627 |
| C17 | C21 | 1.386634 |
| C18 | H34 | 1.079285 |
| C19 | C22 | 1.386267 |
| C20 | H35 | 1.082405 |
| C20 | C23 | 1.382343 |
| C22 | C24 | 1.383876 |
| C22 | H36 | 1.081275 |
| C23 | C24 | 1.386361 |
| C23 | H37 | 1.081193 |
| C25 | H38 | 1.078789 |
Solvation input
| CPCM Dielectric | -0.02427663Eh |
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 | -2653.54017196 | Eh |
| Nuclear Repulsion | 2754.84809880 | Eh |
| Electronic Energy | -5408.38827076 | Eh |
| One Electron Energy | -9124.51196078 | Eh |
| Two Electron Energy | 3716.12369002 | Eh |
| Potential Energy | -5300.76182710 | Eh |
| Kinetic Energy | 2647.22165513 | Eh |
| Virial Ratio | 2.00238685 | |
| Dispersion correction | -0.024730956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.39766 | 7.95997 | -0.43769 |
| y | 14.80759 | -15.16705 | -0.35946 |
| z | -1.90241 | 2.83497 | 0.93255 |
| μ [Debye] | 2.77329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54017196 | Eh |
| Final Single Point Energy | -2653.56490292 | |
| CPCM Dielectric | -0.02427663 | Eh |
| Nuclear Repulsion | 2754.8480988 | Eh |
| Dispersion correction | -0.024730956 | Eh |
Report data
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