GENERAL INFO
| Title: | imibenconazole_cis_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208719 |
| 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 | 1.726443 |
| Cl2 | C21 | 1.734325 |
| Cl3 | C24 | 1.729798 |
| S4 | C10 | 1.818157 |
| S4 | C11 | 1.749795 |
| N5 | C9 | 1.439277 |
| N5 | N7 | 1.336912 |
| N5 | C18 | 1.334307 |
| N6 | C15 | 1.387353 |
| N6 | C11 | 1.263451 |
| N7 | C25 | 1.305988 |
| N8 | C25 | 1.346666 |
| N8 | C18 | 1.308281 |
| C9 | C11 | 1.511783 |
| C9 | H27 | 1.090026 |
| C9 | H26 | 1.089933 |
| C10 | C12 | 1.499906 |
| C10 | H29 | 1.091688 |
| C10 | H28 | 1.088413 |
| C12 | C13 | 1.390990 |
| C12 | C14 | 1.389880 |
| C13 | C16 | 1.385579 |
| C13 | H30 | 1.083129 |
| C14 | C17 | 1.386272 |
| C14 | H31 | 1.081823 |
| C15 | C19 | 1.397941 |
| C15 | C20 | 1.394360 |
| C16 | C21 | 1.385849 |
| C16 | H32 | 1.081349 |
| C17 | C21 | 1.383928 |
| C17 | H33 | 1.081388 |
| C18 | H34 | 1.078797 |
| C19 | C22 | 1.386082 |
| C20 | C23 | 1.382874 |
| C20 | H35 | 1.081592 |
| C22 | C24 | 1.383681 |
| C22 | H36 | 1.081175 |
| C23 | C24 | 1.386041 |
| C23 | H37 | 1.080895 |
| C25 | H38 | 1.078390 |
Solvation input
| CPCM Dielectric | -0.03137104Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.52951087 | Eh |
| Nuclear Repulsion | 2760.75831102 | Eh |
| Electronic Energy | -5414.28782189 | Eh |
| One Electron Energy | -9137.03556740 | Eh |
| Two Electron Energy | 3722.74774551 | Eh |
| Potential Energy | -5300.78952176 | Eh |
| Kinetic Energy | 2647.26001089 | Eh |
| Virial Ratio | 2.00236830 | |
| Dispersion correction | -0.023856622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.39520 | 2.84649 | -0.54872 |
| y | -20.63880 | 20.49465 | -0.14414 |
| z | -5.61200 | 4.13857 | -1.47342 |
| μ [Debye] | 4.01318 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52951087 | Eh |
| Final Single Point Energy | -2653.55336749 | |
| CPCM Dielectric | -0.03137104 | Eh |
| Nuclear Repulsion | 2760.75831102 | Eh |
| Dispersion correction | -0.023856622 | Eh |
Report data
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