GENERAL INFO
| Title: | thiophanate-methyl_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396625 |
| 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 | 1.660142 |
| S2 | C18 | 1.659035 |
| O3 | C19 | 1.316509 |
| O3 | C21 | 1.429275 |
| O4 | C20 | 1.315747 |
| O4 | C22 | 1.429704 |
| O5 | C19 | 1.211141 |
| O6 | C20 | 1.213094 |
| N7 | C11 | 1.414060 |
| N7 | H25 | 1.016726 |
| N7 | C17 | 1.335830 |
| N8 | H26 | 1.018278 |
| N8 | C12 | 1.400293 |
| N8 | C18 | 1.336337 |
| N9 | C19 | 1.373041 |
| N9 | H29 | 1.011492 |
| N9 | C17 | 1.377759 |
| N10 | C20 | 1.372042 |
| N10 | H30 | 1.012096 |
| N10 | C18 | 1.383355 |
| C11 | C13 | 1.385708 |
| C11 | C12 | 1.399506 |
| C12 | C14 | 1.389305 |
| C13 | C15 | 1.386229 |
| C13 | H23 | 1.082541 |
| C14 | C16 | 1.387115 |
| C14 | H24 | 1.079208 |
| C15 | H27 | 1.081754 |
| C15 | C16 | 1.386501 |
| C16 | H28 | 1.082027 |
| C21 | H32 | 1.086367 |
| C21 | H31 | 1.090130 |
| C21 | H33 | 1.090308 |
| C22 | H34 | 1.089745 |
| C22 | H35 | 1.086174 |
| C22 | H36 | 1.089926 |
Solvation input
| CPCM Dielectric | -0.03892580Eh |
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 | -1782.21775807 | Eh |
| Nuclear Repulsion | 2182.30585097 | Eh |
| Electronic Energy | -3964.52360905 | Eh |
| One Electron Energy | -6786.29792789 | Eh |
| Two Electron Energy | 2821.77431884 | Eh |
| Potential Energy | -3559.09268806 | Eh |
| Kinetic Energy | 1776.87492999 | Eh |
| Virial Ratio | 2.00300687 | |
| Dispersion correction | -0.019239994 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.09300 | -5.42749 | 1.66552 |
| y | 9.08096 | -6.27058 | 2.81039 |
| z | -9.02468 | 6.61444 | -2.41024 |
| μ [Debye] | 10.31903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21775807 | Eh |
| Final Single Point Energy | -1782.23699807 | |
| CPCM Dielectric | -0.0389258 | Eh |
| Nuclear Repulsion | 2182.30585097 | Eh |
| Dispersion correction | -0.019239994 | Eh |
Report data
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