GENERAL INFO
| Title: | prothioconazole_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434510 |
| 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 | 1.784716 |
| Cl2 | C15 | 1.736470 |
| S3 | C17 | 1.679875 |
| O4 | H30 | 0.978166 |
| O4 | C11 | 1.399342 |
| N5 | C12 | 1.446421 |
| N5 | C17 | 1.354578 |
| N5 | N6 | 1.350323 |
| N6 | H31 | 1.011803 |
| N6 | C18 | 1.321357 |
| N7 | C17 | 1.354984 |
| N7 | C18 | 1.310115 |
| C8 | C10 | 1.494837 |
| C8 | C11 | 1.530732 |
| C8 | C9 | 1.487911 |
| C9 | H23 | 1.081328 |
| C9 | H22 | 1.082029 |
| C9 | C10 | 1.499705 |
| C10 | H25 | 1.082354 |
| C10 | H24 | 1.082124 |
| C11 | C12 | 1.540737 |
| C11 | C13 | 1.545371 |
| C12 | H26 | 1.088912 |
| C12 | H27 | 1.091673 |
| C13 | C14 | 1.501977 |
| C13 | H28 | 1.093917 |
| C13 | H29 | 1.089826 |
| C14 | C16 | 1.396461 |
| C14 | C15 | 1.393361 |
| C15 | C19 | 1.388522 |
| C16 | C20 | 1.384417 |
| C16 | H32 | 1.081985 |
| C18 | H33 | 1.078412 |
| C19 | H34 | 1.081702 |
| C19 | C21 | 1.384289 |
| C20 | C21 | 1.387586 |
| C20 | H35 | 1.082117 |
| C21 | H36 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03951358Eh |
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 | -2100.67836848 | Eh |
| Nuclear Repulsion | 2225.18466333 | Eh |
| Electronic Energy | -4325.86303181 | Eh |
| One Electron Energy | -7310.60120456 | Eh |
| Two Electron Energy | 2984.73817276 | Eh |
| Potential Energy | -4195.96421631 | Eh |
| Kinetic Energy | 2095.28584783 | Eh |
| Virial Ratio | 2.00257364 | |
| Dispersion correction | -0.023976931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.86773 | -2.51560 | 0.35212 |
| y | 7.76616 | -10.55032 | -2.78416 |
| z | 5.22872 | -7.03360 | -1.80488 |
| μ [Debye] | 8.48105 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2100.67836848 | Eh |
| Final Single Point Energy | -2100.70234541 | |
| CPCM Dielectric | -0.03951358 | Eh |
| Nuclear Repulsion | 2225.18466333 | Eh |
| Dispersion correction | -0.023976931 | Eh |
Report data
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