GENERAL INFO
| Title: | imibenconazole_cis_CONF100_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436942 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.728225 |
| Cl2 | C21 | 1.733296 |
| Cl3 | C24 | 1.729209 |
| S4 | C11 | 1.752904 |
| S4 | C10 | 1.816486 |
| N5 | C9 | 1.440287 |
| N5 | N7 | 1.334909 |
| N5 | C18 | 1.334082 |
| N6 | C11 | 1.263785 |
| N6 | C15 | 1.389955 |
| N7 | C25 | 1.306844 |
| N8 | C25 | 1.346497 |
| N8 | C18 | 1.308903 |
| C9 | C11 | 1.513840 |
| C9 | H27 | 1.089617 |
| C9 | H26 | 1.089467 |
| C10 | C12 | 1.501020 |
| C10 | H29 | 1.088277 |
| C10 | H28 | 1.092055 |
| C12 | C13 | 1.391853 |
| C12 | C14 | 1.389800 |
| C13 | H30 | 1.082777 |
| C13 | C16 | 1.385710 |
| C14 | H31 | 1.082218 |
| C14 | C17 | 1.387227 |
| C15 | C19 | 1.395173 |
| C15 | C20 | 1.394047 |
| C16 | H32 | 1.081311 |
| C16 | C21 | 1.386428 |
| C17 | C21 | 1.384875 |
| C17 | H33 | 1.081354 |
| C18 | H34 | 1.079228 |
| C19 | C22 | 1.385795 |
| C20 | H35 | 1.082465 |
| C20 | C23 | 1.382525 |
| C22 | H36 | 1.081094 |
| C22 | C24 | 1.383693 |
| C23 | H37 | 1.080849 |
| C23 | C24 | 1.386468 |
| C25 | H38 | 1.078425 |
Solvation input
| CPCM Dielectric | -0.02729836Eh |
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 | -2653.52866161 | Eh |
| Nuclear Repulsion | 2754.83069130 | Eh |
| Electronic Energy | -5408.35935291 | Eh |
| One Electron Energy | -9124.42686157 | Eh |
| Two Electron Energy | 3716.06750866 | Eh |
| Potential Energy | -5300.77803235 | Eh |
| Kinetic Energy | 2647.24937074 | Eh |
| Virial Ratio | 2.00237201 | |
| Dispersion correction | -0.024613803 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.95548 | -7.50696 | 0.44852 |
| y | -15.42655 | 15.88266 | 0.45611 |
| z | -1.71328 | 2.51508 | 0.80180 |
| μ [Debye] | 2.60717 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52866161 | Eh |
| Final Single Point Energy | -2653.55327541 | |
| CPCM Dielectric | -0.02729836 | Eh |
| Nuclear Repulsion | 2754.8306913 | Eh |
| Dispersion correction | -0.024613803 | Eh |
Report data
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