GENERAL INFO
| Title: | imibenconazole_cis_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208728 |
| 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 | 1.727147 |
| Cl2 | C21 | 1.733879 |
| Cl3 | C24 | 1.729952 |
| S4 | C10 | 1.819129 |
| S4 | C11 | 1.751595 |
| N5 | C9 | 1.437353 |
| N5 | N7 | 1.336138 |
| N5 | C18 | 1.334818 |
| N6 | C15 | 1.386447 |
| N6 | C11 | 1.262997 |
| N7 | C25 | 1.306080 |
| N8 | C25 | 1.347104 |
| N8 | C18 | 1.308350 |
| C9 | C11 | 1.511613 |
| C9 | H26 | 1.090401 |
| C9 | H27 | 1.089517 |
| C10 | C12 | 1.499358 |
| C10 | H29 | 1.091719 |
| C10 | H28 | 1.088493 |
| C12 | C14 | 1.391161 |
| C12 | C13 | 1.389888 |
| C13 | C16 | 1.386350 |
| C13 | H30 | 1.081777 |
| C14 | C17 | 1.385336 |
| C14 | H31 | 1.083169 |
| C15 | C19 | 1.398257 |
| C15 | C20 | 1.394900 |
| C16 | C21 | 1.383822 |
| C16 | H32 | 1.081387 |
| C17 | C21 | 1.386074 |
| C17 | H33 | 1.081400 |
| C18 | H34 | 1.078553 |
| C19 | C22 | 1.386264 |
| C20 | C23 | 1.382346 |
| C20 | H35 | 1.081635 |
| C22 | C24 | 1.383326 |
| C22 | H36 | 1.081133 |
| C23 | C24 | 1.386245 |
| C23 | H37 | 1.080849 |
| C25 | H38 | 1.078454 |
Solvation input
| CPCM Dielectric | -0.03037506Eh |
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 | -2653.53066434 | Eh |
| Nuclear Repulsion | 2765.60273917 | Eh |
| Electronic Energy | -5419.13340351 | Eh |
| One Electron Energy | -9146.72560277 | Eh |
| Two Electron Energy | 3727.59219927 | Eh |
| Potential Energy | -5300.78925583 | Eh |
| Kinetic Energy | 2647.25859149 | Eh |
| Virial Ratio | 2.00236927 | |
| Dispersion correction | -0.023937964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.27093 | 2.49081 | 0.21989 |
| y | -20.82248 | 20.68732 | -0.13516 |
| z | -3.74506 | 3.46173 | -0.28333 |
| μ [Debye] | 0.97419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53066434 | Eh |
| Final Single Point Energy | -2653.5546023 | |
| CPCM Dielectric | -0.03037506 | Eh |
| Nuclear Repulsion | 2765.60273917 | Eh |
| Dispersion correction | -0.023937964 | Eh |
Report data
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