GENERAL INFO
| Title: | imibenconazole_trans_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208603 |
| 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 | 1.724742 |
| Cl2 | C21 | 1.733593 |
| Cl3 | C24 | 1.729572 |
| S4 | C10 | 1.816482 |
| S4 | C11 | 1.753391 |
| N5 | C9 | 1.437840 |
| N5 | C18 | 1.336804 |
| N5 | N7 | 1.334292 |
| N6 | C15 | 1.382539 |
| N6 | C11 | 1.261397 |
| N7 | C25 | 1.306918 |
| N8 | C25 | 1.348741 |
| N8 | C18 | 1.308998 |
| C9 | C11 | 1.513723 |
| C9 | H27 | 1.090620 |
| C9 | H26 | 1.089880 |
| C10 | C12 | 1.499144 |
| C10 | H28 | 1.091947 |
| C10 | H29 | 1.089293 |
| C12 | C14 | 1.391916 |
| C12 | C13 | 1.390236 |
| C13 | C16 | 1.386825 |
| C13 | H30 | 1.081874 |
| C14 | C17 | 1.385694 |
| C14 | H31 | 1.083478 |
| C15 | C19 | 1.398130 |
| C15 | C20 | 1.395023 |
| C16 | C21 | 1.384812 |
| C16 | H32 | 1.081674 |
| C17 | C21 | 1.386775 |
| C17 | H33 | 1.081636 |
| C18 | H34 | 1.079015 |
| C19 | C22 | 1.383265 |
| C20 | C23 | 1.384294 |
| C20 | H35 | 1.082614 |
| C22 | C24 | 1.386083 |
| C22 | H36 | 1.081276 |
| C23 | C24 | 1.384710 |
| C23 | H37 | 1.081266 |
| C25 | H38 | 1.078981 |
Solvation input
| CPCM Dielectric | -0.02983784Eh |
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 | -2653.54437042 | Eh |
| Nuclear Repulsion | 2676.16629870 | Eh |
| Electronic Energy | -5329.71066911 | Eh |
| One Electron Energy | -8967.74979234 | Eh |
| Two Electron Energy | 3638.03912322 | Eh |
| Potential Energy | -5300.76539283 | Eh |
| Kinetic Energy | 2647.22102241 | Eh |
| Virial Ratio | 2.00238867 | |
| Dispersion correction | -0.021427841 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.27559 | 0.98108 | -0.29451 |
| y | 19.33925 | -19.15786 | 0.18139 |
| z | -2.59637 | 1.50035 | -1.09601 |
| μ [Debye] | 2.92128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54437042 | Eh |
| Final Single Point Energy | -2653.56579826 | |
| CPCM Dielectric | -0.02983784 | Eh |
| Nuclear Repulsion | 2676.1662987 | Eh |
| Dispersion correction | -0.021427841 | Eh |
Report data
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