GENERAL INFO
| Title: | imibenconazole_cis_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208833 |
| 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 | 1.720480 |
| Cl2 | C21 | 1.732762 |
| Cl3 | C24 | 1.729551 |
| S4 | C10 | 1.818352 |
| S4 | C11 | 1.776307 |
| N5 | C9 | 1.431369 |
| N5 | C18 | 1.335060 |
| N5 | N7 | 1.334363 |
| N6 | C15 | 1.379960 |
| N6 | C11 | 1.255422 |
| N7 | C25 | 1.307555 |
| N8 | C25 | 1.349031 |
| N8 | C18 | 1.308885 |
| C9 | C11 | 1.513344 |
| C9 | H26 | 1.091622 |
| C9 | H27 | 1.091351 |
| C10 | C12 | 1.501446 |
| C10 | H29 | 1.093478 |
| C10 | H28 | 1.088720 |
| C12 | C13 | 1.390804 |
| C12 | C14 | 1.390657 |
| C13 | C16 | 1.385398 |
| C13 | H30 | 1.083031 |
| C14 | C17 | 1.385871 |
| C14 | H31 | 1.083262 |
| C15 | C19 | 1.397970 |
| C15 | C20 | 1.394434 |
| C16 | C21 | 1.385292 |
| C16 | H32 | 1.081677 |
| C17 | C21 | 1.384320 |
| C17 | H33 | 1.081376 |
| C18 | H34 | 1.079254 |
| C19 | C22 | 1.383198 |
| C20 | C23 | 1.384155 |
| C20 | H35 | 1.082528 |
| C22 | C24 | 1.385746 |
| C22 | H36 | 1.081215 |
| C23 | C24 | 1.385321 |
| C23 | H37 | 1.081226 |
| C25 | H38 | 1.079049 |
Solvation input
| CPCM Dielectric | -0.02969729Eh |
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 | -2653.53777523 | Eh |
| Nuclear Repulsion | 2821.53514031 | Eh |
| Electronic Energy | -5475.07291554 | Eh |
| One Electron Energy | -9258.47846829 | Eh |
| Two Electron Energy | 3783.40555275 | Eh |
| Potential Energy | -5300.75904349 | Eh |
| Kinetic Energy | 2647.22126827 | Eh |
| Virial Ratio | 2.00238609 | |
| Dispersion correction | -0.026416803 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00782 | 1.60269 | 1.59486 |
| y | -18.34706 | 17.32353 | -1.02353 |
| z | -6.91929 | 4.68833 | -2.23096 |
| μ [Debye] | 7.44030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53777523 | Eh |
| Final Single Point Energy | -2653.56419203 | |
| CPCM Dielectric | -0.02969729 | Eh |
| Nuclear Repulsion | 2821.53514031 | Eh |
| Dispersion correction | -0.026416803 | Eh |
Report data
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