GENERAL INFO
| Title: | imibenconazole_cis_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208800 |
| 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 | 1.727471 |
| Cl2 | C21 | 1.733903 |
| Cl3 | C24 | 1.730165 |
| S4 | C10 | 1.818711 |
| S4 | C11 | 1.752432 |
| N5 | C9 | 1.436754 |
| N5 | C18 | 1.336902 |
| N5 | N7 | 1.334861 |
| N6 | C15 | 1.386265 |
| N6 | C11 | 1.260389 |
| N7 | C25 | 1.306918 |
| N8 | C25 | 1.348764 |
| N8 | C18 | 1.308699 |
| C9 | C11 | 1.512041 |
| C9 | H26 | 1.090822 |
| C9 | H27 | 1.090274 |
| C10 | C12 | 1.499861 |
| C10 | H29 | 1.092178 |
| C10 | H28 | 1.089107 |
| C12 | C14 | 1.391228 |
| C12 | C13 | 1.389854 |
| C13 | C16 | 1.386277 |
| C13 | H30 | 1.082155 |
| C14 | C17 | 1.385334 |
| C14 | H31 | 1.083418 |
| C15 | C19 | 1.397702 |
| C15 | C20 | 1.394741 |
| C16 | C21 | 1.383967 |
| C16 | H32 | 1.081616 |
| C17 | C21 | 1.386098 |
| C17 | H33 | 1.081674 |
| C18 | H34 | 1.078771 |
| C19 | C22 | 1.386139 |
| C20 | C23 | 1.382376 |
| C20 | H35 | 1.082096 |
| C22 | C24 | 1.383571 |
| C22 | H36 | 1.081322 |
| C23 | C24 | 1.386351 |
| C23 | H37 | 1.081142 |
| C25 | H38 | 1.078897 |
Solvation input
| CPCM Dielectric | -0.02682268Eh |
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 | -2653.54286553 | Eh |
| Nuclear Repulsion | 2754.99923555 | Eh |
| Electronic Energy | -5408.54210107 | Eh |
| One Electron Energy | -9125.58016571 | Eh |
| Two Electron Energy | 3717.03806463 | Eh |
| Potential Energy | -5300.77300047 | Eh |
| Kinetic Energy | 2647.23013494 | Eh |
| Virial Ratio | 2.00238466 | |
| Dispersion correction | -0.023717462 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.34927 | 2.49363 | 0.14435 |
| y | -20.77915 | 20.65226 | -0.12689 |
| z | -3.78215 | 3.48518 | -0.29697 |
| μ [Debye] | 0.89913 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54286553 | Eh |
| Final Single Point Energy | -2653.56658299 | |
| CPCM Dielectric | -0.02682268 | Eh |
| Nuclear Repulsion | 2754.99923555 | Eh |
| Dispersion correction | -0.023717462 | Eh |
Report data
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