GENERAL INFO
| Title: | imibenconazole_trans_CONF133_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208600 |
| 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 | 1.725915 |
| Cl2 | C21 | 1.731949 |
| Cl3 | C24 | 1.729980 |
| S4 | C10 | 1.821886 |
| S4 | C11 | 1.751118 |
| N5 | C9 | 1.440012 |
| N5 | C18 | 1.335454 |
| N5 | N7 | 1.333892 |
| N6 | C15 | 1.386343 |
| N6 | C11 | 1.261988 |
| N7 | C25 | 1.307824 |
| N8 | C25 | 1.347246 |
| N8 | C18 | 1.310095 |
| C9 | C11 | 1.515441 |
| C9 | H26 | 1.090145 |
| C9 | H27 | 1.088806 |
| C10 | C12 | 1.497511 |
| C10 | H28 | 1.089663 |
| C10 | H29 | 1.089313 |
| C12 | C14 | 1.391939 |
| C12 | C13 | 1.390646 |
| C13 | C16 | 1.386934 |
| C13 | H30 | 1.083214 |
| C14 | C17 | 1.385069 |
| C14 | H31 | 1.083304 |
| C15 | C19 | 1.397382 |
| C15 | C20 | 1.394673 |
| C16 | C21 | 1.385450 |
| C16 | H32 | 1.081554 |
| C17 | C21 | 1.386625 |
| C17 | H33 | 1.081570 |
| C18 | H34 | 1.078932 |
| C19 | C22 | 1.383522 |
| C20 | C23 | 1.384511 |
| C20 | H35 | 1.082985 |
| C22 | C24 | 1.385731 |
| C22 | H36 | 1.081310 |
| C23 | C24 | 1.384748 |
| C23 | H37 | 1.081241 |
| C25 | H38 | 1.078884 |
Solvation input
| CPCM Dielectric | -0.02636432Eh |
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 | -2653.54485662 | Eh |
| Nuclear Repulsion | 2560.42312127 | Eh |
| Electronic Energy | -5213.96797788 | Eh |
| One Electron Energy | -8736.31511077 | Eh |
| Two Electron Energy | 3522.34713289 | Eh |
| Potential Energy | -5300.75839305 | Eh |
| Kinetic Energy | 2647.21353643 | Eh |
| Virial Ratio | 2.00239169 | |
| Dispersion correction | -0.019429362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.49696 | 0.79140 | 0.29444 |
| y | 14.64620 | -14.90863 | -0.26242 |
| z | 0.70730 | 0.05128 | 0.75858 |
| μ [Debye] | 2.17320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54485662 | Eh |
| Final Single Point Energy | -2653.56428598 | |
| CPCM Dielectric | -0.02636432 | Eh |
| Nuclear Repulsion | 2560.42312127 | Eh |
| Dispersion correction | -0.019429362 | Eh |
Report data
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