GENERAL INFO
| Title: | imibenconazole_cis_CONF178_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208806 |
| 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 | 1.727800 |
| Cl2 | C21 | 1.733668 |
| Cl3 | C24 | 1.729922 |
| S4 | C10 | 1.835304 |
| S4 | C11 | 1.786764 |
| N5 | C9 | 1.434445 |
| N5 | N7 | 1.334959 |
| N5 | C18 | 1.333963 |
| N6 | C15 | 1.390912 |
| N6 | C11 | 1.256607 |
| N7 | C25 | 1.307345 |
| N8 | C25 | 1.347911 |
| N8 | C18 | 1.310573 |
| C9 | C11 | 1.509494 |
| C9 | H27 | 1.091963 |
| C9 | H26 | 1.088101 |
| C10 | C12 | 1.495425 |
| C10 | H29 | 1.090903 |
| C10 | H28 | 1.090325 |
| C12 | C13 | 1.392679 |
| C12 | C14 | 1.389851 |
| C13 | C16 | 1.383078 |
| C13 | H30 | 1.083217 |
| C14 | C17 | 1.388650 |
| C14 | H31 | 1.083582 |
| C15 | C19 | 1.394171 |
| C15 | C20 | 1.391636 |
| C16 | C21 | 1.387301 |
| C16 | H32 | 1.081487 |
| C17 | C21 | 1.383772 |
| C17 | H33 | 1.081751 |
| C18 | H34 | 1.078660 |
| C19 | C22 | 1.385929 |
| C20 | C23 | 1.381332 |
| C20 | H35 | 1.081359 |
| C22 | C24 | 1.384148 |
| C22 | H36 | 1.081309 |
| C23 | C24 | 1.385798 |
| C23 | H37 | 1.081060 |
| C25 | H38 | 1.079045 |
Solvation input
| CPCM Dielectric | -0.02589571Eh |
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 | -2653.53801540 | Eh |
| Nuclear Repulsion | 2819.94397476 | Eh |
| Electronic Energy | -5473.48199017 | Eh |
| One Electron Energy | -9255.59493462 | Eh |
| Two Electron Energy | 3782.11294445 | Eh |
| Potential Energy | -5300.77231267 | Eh |
| Kinetic Energy | 2647.23429727 | Eh |
| Virial Ratio | 2.00238125 | |
| Dispersion correction | -0.026170111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.60059 | -3.40837 | 1.19222 |
| y | -21.96144 | 20.91531 | -1.04612 |
| z | -1.22741 | 2.73835 | 1.51094 |
| μ [Debye] | 5.56804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5380154 | Eh |
| Final Single Point Energy | -2653.56418552 | |
| CPCM Dielectric | -0.02589571 | Eh |
| Nuclear Repulsion | 2819.94397476 | Eh |
| Dispersion correction | -0.026170111 | Eh |
Report data
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