GENERAL INFO
| Title: | thiophanate-methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396631 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14N4O4S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C17 | 1.663913 |
| S2 | C18 | 1.663911 |
| O3 | C19 | 1.318831 |
| O3 | C21 | 1.430420 |
| O4 | C20 | 1.318827 |
| O4 | C22 | 1.430424 |
| O5 | C19 | 1.210384 |
| O6 | C20 | 1.210387 |
| N7 | C17 | 1.329720 |
| N7 | C11 | 1.410483 |
| N7 | H25 | 1.016292 |
| N8 | C18 | 1.329717 |
| N8 | C12 | 1.410479 |
| N8 | H26 | 1.016294 |
| N9 | C19 | 1.372962 |
| N9 | H29 | 1.011684 |
| N9 | C17 | 1.380409 |
| N10 | C20 | 1.372959 |
| N10 | H30 | 1.011683 |
| N10 | C18 | 1.380416 |
| C11 | C13 | 1.386314 |
| C11 | C12 | 1.393869 |
| C12 | C14 | 1.386313 |
| C13 | H23 | 1.082462 |
| C13 | C15 | 1.387488 |
| C14 | H24 | 1.082463 |
| C14 | C16 | 1.387487 |
| C15 | H27 | 1.081955 |
| C15 | C16 | 1.385695 |
| C16 | H28 | 1.081956 |
| C21 | H33 | 1.086193 |
| C21 | H32 | 1.089919 |
| C21 | H31 | 1.089847 |
| C22 | H36 | 1.089848 |
| C22 | H35 | 1.086192 |
| C22 | H34 | 1.089917 |
Solvation input
| CPCM Dielectric | -0.03846632Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.21902782 | Eh |
| Nuclear Repulsion | 2148.83279136 | Eh |
| Electronic Energy | -3931.05181919 | Eh |
| One Electron Energy | -6719.74602432 | Eh |
| Two Electron Energy | 2788.69420514 | Eh |
| Potential Energy | -3559.09601755 | Eh |
| Kinetic Energy | 1776.87698972 | Eh |
| Virial Ratio | 2.00300642 | |
| Dispersion correction | -0.018255405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00006 | -0.00007 | -0.00013 |
| y | 4.20832 | -2.68003 | 1.52829 |
| z | -0.00108 | 0.00092 | -0.00017 |
| μ [Debye] | 3.88460 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21902782 | Eh |
| Final Single Point Energy | -1782.23728323 | |
| CPCM Dielectric | -0.03846632 | Eh |
| Nuclear Repulsion | 2148.83279136 | Eh |
| Dispersion correction | -0.018255405 | Eh |
Report data
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