GENERAL INFO
| Title: | thiophanate-methyl_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396628 |
| 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 | 1.658988 |
| S2 | C18 | 1.659103 |
| O3 | C21 | 1.430198 |
| O3 | C19 | 1.315949 |
| O4 | C20 | 1.316660 |
| O4 | C22 | 1.429803 |
| O5 | C19 | 1.212501 |
| O6 | C20 | 1.211536 |
| N7 | C11 | 1.409312 |
| N7 | H25 | 1.017789 |
| N7 | C17 | 1.335038 |
| N8 | C12 | 1.411711 |
| N8 | H26 | 1.017774 |
| N8 | C18 | 1.335829 |
| N9 | C19 | 1.373420 |
| N9 | H29 | 1.012020 |
| N9 | C17 | 1.381665 |
| N10 | C20 | 1.373676 |
| N10 | H30 | 1.011795 |
| N10 | C18 | 1.380653 |
| C11 | C13 | 1.387612 |
| C11 | C12 | 1.395836 |
| C12 | C14 | 1.386623 |
| C13 | H23 | 1.080834 |
| C13 | C15 | 1.385164 |
| C14 | H24 | 1.081147 |
| C14 | C16 | 1.385198 |
| C15 | H27 | 1.082035 |
| C15 | C16 | 1.389447 |
| C16 | H28 | 1.081966 |
| C21 | H32 | 1.089569 |
| C21 | H31 | 1.089983 |
| C21 | H33 | 1.086125 |
| C22 | H34 | 1.085493 |
| C22 | H36 | 1.089392 |
| C22 | H35 | 1.088916 |
Solvation input
| CPCM Dielectric | -0.03830637Eh |
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 | -1782.21747281 | Eh |
| Nuclear Repulsion | 2192.08693459 | Eh |
| Electronic Energy | -3974.30440740 | Eh |
| One Electron Energy | -6804.84281589 | Eh |
| Two Electron Energy | 2830.53840848 | Eh |
| Potential Energy | -3559.09517579 | Eh |
| Kinetic Energy | 1776.87770298 | Eh |
| Virial Ratio | 2.00300514 | |
| Dispersion correction | -0.020551708 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.32095 | 0.28500 | -0.03595 |
| y | 11.15448 | -7.81684 | 3.33765 |
| z | -0.04446 | 0.04611 | 0.00165 |
| μ [Debye] | 8.48411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21747281 | Eh |
| Final Single Point Energy | -1782.23802452 | |
| CPCM Dielectric | -0.03830637 | Eh |
| Nuclear Repulsion | 2192.08693459 | Eh |
| Dispersion correction | -0.020551708 | Eh |
Report data
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