GENERAL INFO
| Title: | prothioconazole_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/212437 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C14H15Cl2N3OS |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C8 | 1.784037 |
| Cl2 | C15 | 1.734456 |
| S3 | C17 | 1.680597 |
| O4 | C11 | 1.397156 |
| O4 | H30 | 0.977104 |
| N5 | C12 | 1.446975 |
| N5 | C17 | 1.353393 |
| N5 | N6 | 1.349574 |
| N6 | C18 | 1.321250 |
| N6 | H31 | 1.011068 |
| N7 | C17 | 1.355551 |
| N7 | C18 | 1.310368 |
| C8 | C11 | 1.531609 |
| C8 | C10 | 1.491440 |
| C8 | C9 | 1.487756 |
| C9 | C10 | 1.501386 |
| C9 | H22 | 1.082514 |
| C9 | H23 | 1.081932 |
| C10 | H25 | 1.082755 |
| C10 | H24 | 1.082184 |
| C11 | C13 | 1.545900 |
| C11 | C12 | 1.539759 |
| C12 | H27 | 1.091505 |
| C12 | H26 | 1.088901 |
| C13 | C14 | 1.500240 |
| C13 | H29 | 1.091241 |
| C13 | H28 | 1.090821 |
| C14 | C16 | 1.394727 |
| C14 | C15 | 1.394385 |
| C15 | C19 | 1.387806 |
| C16 | C20 | 1.385646 |
| C16 | H32 | 1.083605 |
| C18 | H33 | 1.078355 |
| C19 | C21 | 1.385574 |
| C19 | H34 | 1.081766 |
| C20 | C21 | 1.386488 |
| C20 | H35 | 1.081924 |
| C21 | H36 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.04219811Eh |
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 | -2100.67863003 | Eh |
| Nuclear Repulsion | 2210.56581167 | Eh |
| Electronic Energy | -4311.24444170 | Eh |
| One Electron Energy | -7281.47817500 | Eh |
| Two Electron Energy | 2970.23373330 | Eh |
| Potential Energy | -4195.96176096 | Eh |
| Kinetic Energy | 2095.28313093 | Eh |
| Virial Ratio | 2.00257507 | |
| Dispersion correction | -0.023469170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.72009 | -1.12520 | -0.40510 |
| y | -0.67446 | -2.76200 | -3.43646 |
| z | -5.48174 | 2.77411 | -2.70763 |
| μ [Debye] | 11.16790 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2100.67863003 | Eh |
| Final Single Point Energy | -2100.7020992 | |
| CPCM Dielectric | -0.04219811 | Eh |
| Nuclear Repulsion | 2210.56581167 | Eh |
| Dispersion correction | -0.023469170 | Eh |
Report data
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