GENERAL INFO
| Title: | imibenconazole_cis_CONF135_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208824 |
| 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 | 1.721146 |
| Cl2 | C21 | 1.732927 |
| Cl3 | C24 | 1.730262 |
| S4 | C10 | 1.811550 |
| S4 | C11 | 1.770243 |
| N5 | C9 | 1.438116 |
| N5 | C18 | 1.336231 |
| N5 | N7 | 1.335017 |
| N6 | C15 | 1.380968 |
| N6 | C11 | 1.259079 |
| N7 | C25 | 1.306970 |
| N8 | C25 | 1.348630 |
| N8 | C18 | 1.308986 |
| C9 | C11 | 1.515534 |
| C9 | H26 | 1.090847 |
| C9 | H27 | 1.088220 |
| C10 | C12 | 1.501412 |
| C10 | H29 | 1.094087 |
| C10 | H28 | 1.088276 |
| C12 | C14 | 1.391206 |
| C12 | C13 | 1.390118 |
| C13 | C16 | 1.386206 |
| C13 | H30 | 1.082959 |
| C14 | C17 | 1.384881 |
| C14 | H31 | 1.083348 |
| C15 | C19 | 1.396955 |
| C15 | C20 | 1.393987 |
| C16 | C21 | 1.384577 |
| C16 | H32 | 1.081592 |
| C17 | C21 | 1.384892 |
| C17 | H33 | 1.081576 |
| C18 | H34 | 1.078980 |
| C19 | C22 | 1.382488 |
| C20 | C23 | 1.384698 |
| C20 | H35 | 1.083011 |
| C22 | C24 | 1.385207 |
| C22 | H36 | 1.081113 |
| C23 | C24 | 1.385199 |
| C23 | H37 | 1.081194 |
| C25 | H38 | 1.079057 |
Solvation input
| CPCM Dielectric | -0.02908899Eh |
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 | -2653.53706698 | Eh |
| Nuclear Repulsion | 2790.00133743 | Eh |
| Electronic Energy | -5443.53840441 | Eh |
| One Electron Energy | -9195.26634772 | Eh |
| Two Electron Energy | 3751.72794332 | Eh |
| Potential Energy | -5300.76626492 | Eh |
| Kinetic Energy | 2647.22919794 | Eh |
| Virial Ratio | 2.00238282 | |
| Dispersion correction | -0.026182821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.83616 | 8.45314 | 0.61698 |
| y | -20.99817 | 20.52732 | -0.47085 |
| z | -3.33630 | 2.79416 | -0.54214 |
| μ [Debye] | 2.40637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53706698 | Eh |
| Final Single Point Energy | -2653.5632498 | |
| CPCM Dielectric | -0.02908899 | Eh |
| Nuclear Repulsion | 2790.00133743 | Eh |
| Dispersion correction | -0.026182821 | Eh |
Report data
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