GENERAL INFO
| Title: | imibenconazole_cis_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208774 |
| 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 | 1.730911 |
| Cl2 | C21 | 1.733719 |
| Cl3 | C24 | 1.731939 |
| S4 | C10 | 1.813280 |
| S4 | C11 | 1.752205 |
| N5 | C9 | 1.435053 |
| N5 | C18 | 1.336562 |
| N5 | N7 | 1.334128 |
| N6 | C15 | 1.383759 |
| N6 | C11 | 1.257104 |
| N7 | C25 | 1.308118 |
| N8 | C25 | 1.348643 |
| N8 | C18 | 1.308787 |
| C9 | C11 | 1.515305 |
| C9 | H27 | 1.091042 |
| C9 | H26 | 1.090907 |
| C10 | C12 | 1.501669 |
| C10 | H28 | 1.092300 |
| C10 | H29 | 1.089299 |
| C12 | C14 | 1.390494 |
| C12 | C13 | 1.390311 |
| C13 | C16 | 1.386133 |
| C13 | H30 | 1.082710 |
| C14 | C17 | 1.386744 |
| C14 | H31 | 1.083274 |
| C15 | C20 | 1.395907 |
| C15 | C19 | 1.395105 |
| C16 | C21 | 1.385661 |
| C16 | H32 | 1.081689 |
| C17 | C21 | 1.385850 |
| C17 | H33 | 1.081946 |
| C18 | H34 | 1.079488 |
| C19 | C22 | 1.385650 |
| C20 | C23 | 1.381626 |
| C20 | H35 | 1.081964 |
| C22 | C24 | 1.383172 |
| C22 | H36 | 1.081328 |
| C23 | C24 | 1.386093 |
| C23 | H37 | 1.081495 |
| C25 | H38 | 1.079082 |
Solvation input
| CPCM Dielectric | -0.02523202Eh |
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 | -2653.53990210 | Eh |
| Nuclear Repulsion | 2806.75391703 | Eh |
| Electronic Energy | -5460.29381913 | Eh |
| One Electron Energy | -9229.60042751 | Eh |
| Two Electron Energy | 3769.30660837 | Eh |
| Potential Energy | -5300.75760911 | Eh |
| Kinetic Energy | 2647.21770700 | Eh |
| Virial Ratio | 2.00238824 | |
| Dispersion correction | -0.026160488 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.62092 | -7.68969 | 0.93122 |
| y | -13.05941 | 11.53613 | -1.52328 |
| z | -0.67972 | 2.10988 | 1.43015 |
| μ [Debye] | 5.81449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5399021 | Eh |
| Final Single Point Energy | -2653.56606259 | |
| CPCM Dielectric | -0.02523202 | Eh |
| Nuclear Repulsion | 2806.75391703 | Eh |
| Dispersion correction | -0.026160488 | Eh |
Report data
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