GENERAL INFO
| Title: | prothioconazole_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434513 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H15Cl2N3OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C8 | 1.782919 |
| Cl2 | C15 | 1.741884 |
| S3 | C17 | 1.681143 |
| O4 | C11 | 1.398996 |
| O4 | H30 | 0.979525 |
| N5 | C12 | 1.449049 |
| N5 | C17 | 1.353512 |
| N5 | N6 | 1.350256 |
| N6 | H31 | 1.011082 |
| N6 | C18 | 1.320705 |
| N7 | C17 | 1.354812 |
| N7 | C18 | 1.310335 |
| C8 | C9 | 1.488496 |
| C8 | C10 | 1.491288 |
| C8 | C11 | 1.532156 |
| C9 | H22 | 1.082468 |
| C9 | C10 | 1.501047 |
| C9 | H23 | 1.081876 |
| C10 | H24 | 1.082079 |
| C10 | H25 | 1.082995 |
| C11 | C13 | 1.542421 |
| C11 | C12 | 1.541362 |
| C12 | H26 | 1.088395 |
| C12 | H27 | 1.091900 |
| C13 | H28 | 1.088391 |
| C13 | H29 | 1.092646 |
| C13 | C14 | 1.503334 |
| C14 | C15 | 1.394798 |
| C14 | C16 | 1.396455 |
| C15 | C19 | 1.387808 |
| C16 | C20 | 1.384811 |
| C16 | H32 | 1.081321 |
| C18 | H33 | 1.078243 |
| C19 | H34 | 1.081625 |
| C19 | C21 | 1.384404 |
| C20 | H35 | 1.081941 |
| C20 | C21 | 1.387305 |
| C21 | H36 | 1.081904 |
Solvation input
| CPCM Dielectric | -0.03752926Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2100.68095571 | Eh |
| Nuclear Repulsion | 2217.90153093 | Eh |
| Electronic Energy | -4318.58248664 | Eh |
| One Electron Energy | -7295.86600858 | Eh |
| Two Electron Energy | 2977.28352195 | Eh |
| Potential Energy | -4195.95531076 | Eh |
| Kinetic Energy | 2095.27435506 | Eh |
| Virial Ratio | 2.00258038 | |
| Dispersion correction | -0.023648928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.00924 | -0.51767 | 0.49157 |
| y | 5.52354 | -8.52125 | -2.99771 |
| z | 10.05626 | -11.36287 | -1.30661 |
| μ [Debye] | 8.40530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2100.68095571 | Eh |
| Final Single Point Energy | -2100.70460463 | |
| CPCM Dielectric | -0.03752926 | Eh |
| Nuclear Repulsion | 2217.90153093 | Eh |
| Dispersion correction | -0.023648928 | Eh |
Report data
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