GENERAL INFO
| Title: | thiophanate-methyl_CONF6_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396624 |
| 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 | 1.658481 |
| S2 | C18 | 1.658345 |
| O3 | C19 | 1.317416 |
| O3 | C21 | 1.430158 |
| O4 | C20 | 1.317086 |
| O4 | C22 | 1.429889 |
| O5 | C19 | 1.211115 |
| O6 | C20 | 1.212643 |
| N7 | C11 | 1.414168 |
| N7 | C17 | 1.335606 |
| N7 | H25 | 1.016647 |
| N8 | C12 | 1.400764 |
| N8 | C18 | 1.336824 |
| N8 | H26 | 1.017963 |
| N9 | C19 | 1.372333 |
| N9 | H29 | 1.011725 |
| N9 | C17 | 1.378596 |
| N10 | C20 | 1.371581 |
| N10 | H30 | 1.011874 |
| N10 | C18 | 1.383148 |
| C11 | C13 | 1.385596 |
| C11 | C12 | 1.399127 |
| C12 | C14 | 1.388963 |
| C13 | H23 | 1.082521 |
| C13 | C15 | 1.386091 |
| C14 | C16 | 1.386747 |
| C14 | H24 | 1.079304 |
| C15 | H27 | 1.081727 |
| C15 | C16 | 1.386631 |
| C16 | H28 | 1.082049 |
| C21 | H33 | 1.086140 |
| C21 | H32 | 1.089601 |
| C21 | H31 | 1.089288 |
| C22 | H34 | 1.089596 |
| C22 | H35 | 1.089399 |
| C22 | H36 | 1.086143 |
Solvation input
| CPCM Dielectric | -0.03898338Eh |
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 | -1782.21777170 | Eh |
| Nuclear Repulsion | 2178.10718241 | Eh |
| Electronic Energy | -3960.32495412 | Eh |
| One Electron Energy | -6777.89470902 | Eh |
| Two Electron Energy | 2817.56975490 | Eh |
| Potential Energy | -3559.09970511 | Eh |
| Kinetic Energy | 1776.88193340 | Eh |
| Virial Ratio | 2.00300292 | |
| Dispersion correction | -0.019075806 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.83243 | -6.73845 | 2.09398 |
| y | 9.87775 | -6.85152 | 3.02623 |
| z | 6.29418 | -4.61939 | 1.67479 |
| μ [Debye] | 10.27709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.2177717 | Eh |
| Final Single Point Energy | -1782.23684751 | |
| CPCM Dielectric | -0.03898338 | Eh |
| Nuclear Repulsion | 2178.10718241 | Eh |
| Dispersion correction | -0.019075806 | Eh |
Report data
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