GENERAL INFO
| Title: | imibenconazole_trans_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436788 |
| 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 | 1.728404 |
| Cl2 | C21 | 1.733383 |
| Cl3 | C24 | 1.729551 |
| S4 | C11 | 1.753646 |
| S4 | C10 | 1.817054 |
| N5 | C9 | 1.440126 |
| N5 | N7 | 1.333701 |
| N5 | C18 | 1.335826 |
| N6 | C15 | 1.389042 |
| N6 | C11 | 1.261045 |
| N7 | C25 | 1.307861 |
| N8 | C25 | 1.347854 |
| N8 | C18 | 1.309485 |
| C9 | H26 | 1.089875 |
| C9 | H27 | 1.089906 |
| C9 | C11 | 1.514177 |
| C10 | H29 | 1.088761 |
| C10 | C12 | 1.500704 |
| C10 | H28 | 1.092221 |
| C12 | C13 | 1.391999 |
| C12 | C14 | 1.389871 |
| C13 | H30 | 1.083140 |
| C13 | C16 | 1.385542 |
| C14 | H31 | 1.082545 |
| C14 | C17 | 1.387503 |
| C15 | C19 | 1.395363 |
| C15 | C20 | 1.394356 |
| C16 | H32 | 1.081638 |
| C16 | C21 | 1.386594 |
| C17 | C21 | 1.384745 |
| C17 | H33 | 1.081758 |
| C18 | H34 | 1.079496 |
| C19 | C22 | 1.385983 |
| C20 | H35 | 1.082367 |
| C20 | C23 | 1.382281 |
| C22 | H36 | 1.081220 |
| C22 | C24 | 1.383822 |
| C23 | C24 | 1.386416 |
| C23 | H37 | 1.081159 |
| C25 | H38 | 1.078885 |
Solvation input
| CPCM Dielectric | -0.02449719Eh |
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 | -2653.54061553 | Eh |
| Nuclear Repulsion | 2743.30261619 | Eh |
| Electronic Energy | -5396.84323172 | Eh |
| One Electron Energy | -9101.38751673 | Eh |
| Two Electron Energy | 3704.54428501 | Eh |
| Potential Energy | -5300.76441662 | Eh |
| Kinetic Energy | 2647.22380109 | Eh |
| Virial Ratio | 2.00238620 | |
| Dispersion correction | -0.024188515 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.50038 | 8.07842 | -0.42197 |
| y | 14.88348 | -15.43496 | -0.55148 |
| z | 0.44662 | 0.33010 | 0.77672 |
| μ [Debye] | 2.64821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54061553 | Eh |
| Final Single Point Energy | -2653.56480404 | |
| CPCM Dielectric | -0.02449719 | Eh |
| Nuclear Repulsion | 2743.30261619 | Eh |
| Dispersion correction | -0.024188515 | Eh |
Report data
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