GENERAL INFO
| Title: | imibenconazole_trans_CONF39_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436800 |
| 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 | 1.721794 |
| Cl2 | C21 | 1.734315 |
| Cl3 | C24 | 1.730542 |
| S4 | C11 | 1.742047 |
| S4 | C10 | 1.811341 |
| N5 | N7 | 1.333343 |
| N5 | C18 | 1.336502 |
| N5 | C9 | 1.440600 |
| N6 | C11 | 1.262146 |
| N6 | C15 | 1.390443 |
| N7 | C25 | 1.307361 |
| N8 | C18 | 1.309200 |
| N8 | C25 | 1.348519 |
| C9 | H26 | 1.089231 |
| C9 | H27 | 1.090023 |
| C9 | C11 | 1.517606 |
| C10 | H28 | 1.089687 |
| C10 | H29 | 1.092812 |
| C10 | C12 | 1.502096 |
| C12 | C14 | 1.390238 |
| C12 | C13 | 1.389664 |
| C13 | H30 | 1.082866 |
| C13 | C16 | 1.385720 |
| C14 | H31 | 1.082836 |
| C14 | C17 | 1.385611 |
| C15 | C20 | 1.392704 |
| C15 | C19 | 1.396601 |
| C16 | H32 | 1.081648 |
| C16 | C21 | 1.384288 |
| C17 | H33 | 1.081748 |
| C17 | C21 | 1.385599 |
| C18 | H34 | 1.079216 |
| C19 | C22 | 1.384619 |
| C20 | H35 | 1.082525 |
| C20 | C23 | 1.385016 |
| C22 | C24 | 1.385538 |
| C22 | H36 | 1.081290 |
| C23 | C24 | 1.384874 |
| C23 | H37 | 1.081279 |
| C25 | H38 | 1.079014 |
Solvation input
| CPCM Dielectric | -0.02847431Eh |
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 | -2653.54025273 | Eh |
| Nuclear Repulsion | 2844.51867929 | Eh |
| Electronic Energy | -5498.05893201 | Eh |
| One Electron Energy | -9305.52761467 | Eh |
| Two Electron Energy | 3807.46868266 | Eh |
| Potential Energy | -5300.77415831 | Eh |
| Kinetic Energy | 2647.23390558 | Eh |
| Virial Ratio | 2.00238224 | |
| Dispersion correction | -0.026568596 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36404 | 1.93535 | 0.57131 |
| y | 17.63931 | -15.96392 | 1.67539 |
| z | -8.60377 | 6.09240 | -2.51137 |
| μ [Debye] | 7.80970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54025273 | Eh |
| Final Single Point Energy | -2653.56682132 | |
| CPCM Dielectric | -0.02847431 | Eh |
| Nuclear Repulsion | 2844.51867929 | Eh |
| Dispersion correction | -0.026568596 | Eh |
Report data
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