GENERAL INFO
| Title: | imibenconazole_trans_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208568 |
| 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 | 1.725480 |
| Cl2 | C21 | 1.734103 |
| Cl3 | C24 | 1.731063 |
| S4 | C10 | 1.817343 |
| S4 | C11 | 1.749026 |
| N5 | C9 | 1.435046 |
| N5 | C18 | 1.337480 |
| N5 | N7 | 1.333725 |
| N6 | C15 | 1.387366 |
| N6 | C11 | 1.261163 |
| N7 | C25 | 1.306684 |
| N8 | C25 | 1.349301 |
| N8 | C18 | 1.308669 |
| C9 | C11 | 1.513782 |
| C9 | H27 | 1.091237 |
| C9 | H26 | 1.088765 |
| C10 | C12 | 1.500318 |
| C10 | H29 | 1.092098 |
| C10 | H28 | 1.089163 |
| C12 | C13 | 1.390695 |
| C12 | C14 | 1.389365 |
| C13 | C16 | 1.385115 |
| C13 | H30 | 1.083038 |
| C14 | C17 | 1.386000 |
| C14 | H31 | 1.082270 |
| C15 | C19 | 1.398034 |
| C15 | C20 | 1.392773 |
| C16 | C21 | 1.385621 |
| C16 | H32 | 1.081575 |
| C17 | C21 | 1.383923 |
| C17 | H33 | 1.081428 |
| C18 | H34 | 1.078855 |
| C19 | C22 | 1.385261 |
| C20 | C23 | 1.383423 |
| C20 | H35 | 1.082144 |
| C22 | C24 | 1.384012 |
| C22 | H36 | 1.081322 |
| C23 | C24 | 1.385574 |
| C23 | H37 | 1.080774 |
| C25 | H38 | 1.078922 |
Solvation input
| CPCM Dielectric | -0.02891657Eh |
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 | -2653.54189733 | Eh |
| Nuclear Repulsion | 2778.10564962 | Eh |
| Electronic Energy | -5431.64754695 | Eh |
| One Electron Energy | -9172.46278378 | Eh |
| Two Electron Energy | 3740.81523683 | Eh |
| Potential Energy | -5300.78444843 | Eh |
| Kinetic Energy | 2647.24255110 | Eh |
| Virial Ratio | 2.00237959 | |
| Dispersion correction | -0.024089214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.41206 | -0.49034 | 0.92172 |
| y | 20.51525 | -19.50794 | 1.00731 |
| z | -6.64736 | 4.48414 | -2.16322 |
| μ [Debye] | 6.50211 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54189733 | Eh |
| Final Single Point Energy | -2653.56598654 | |
| CPCM Dielectric | -0.02891657 | Eh |
| Nuclear Repulsion | 2778.10564962 | Eh |
| Dispersion correction | -0.024089214 | Eh |
Report data
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