GENERAL INFO
| Title: | thiophanate-methyl_CONF11_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396618 |
| 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 | 1.658827 |
| S2 | C18 | 1.658785 |
| O3 | C19 | 1.317546 |
| O3 | C21 | 1.430973 |
| O4 | C20 | 1.317639 |
| O4 | C22 | 1.431024 |
| O5 | C19 | 1.212863 |
| O6 | C20 | 1.212910 |
| N7 | H25 | 1.017067 |
| N7 | C17 | 1.336943 |
| N7 | C11 | 1.411869 |
| N8 | H26 | 1.017226 |
| N8 | C18 | 1.336759 |
| N8 | C12 | 1.412127 |
| N9 | H29 | 1.012039 |
| N9 | C19 | 1.373348 |
| N9 | C17 | 1.379718 |
| N10 | H30 | 1.012020 |
| N10 | C20 | 1.373317 |
| N10 | C18 | 1.379422 |
| C11 | C13 | 1.387740 |
| C11 | C12 | 1.393316 |
| C12 | C14 | 1.387506 |
| C13 | C15 | 1.384636 |
| C13 | H23 | 1.080927 |
| C14 | H24 | 1.081040 |
| C14 | C16 | 1.384567 |
| C15 | H27 | 1.081646 |
| C15 | C16 | 1.390157 |
| C16 | H28 | 1.081627 |
| C21 | H32 | 1.085634 |
| C21 | H33 | 1.088886 |
| C21 | H31 | 1.089419 |
| C22 | H35 | 1.089439 |
| C22 | H34 | 1.088888 |
| C22 | H36 | 1.085606 |
Solvation input
| CPCM Dielectric | -0.04480757Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.21160388 | Eh |
| Nuclear Repulsion | 2186.07331350 | Eh |
| Electronic Energy | -3968.28491739 | Eh |
| One Electron Energy | -6793.06161755 | Eh |
| Two Electron Energy | 2824.77670017 | Eh |
| Potential Energy | -3559.08098174 | Eh |
| Kinetic Energy | 1776.86937786 | Eh |
| Virial Ratio | 2.00300654 | |
| Dispersion correction | -0.020193358 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.18706 | 0.15586 | -0.03120 |
| y | 11.35411 | -7.93388 | 3.42023 |
| z | 0.20873 | -0.16986 | 0.03887 |
| μ [Debye] | 8.69447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21160388 | Eh |
| Final Single Point Energy | -1782.23179724 | |
| CPCM Dielectric | -0.04480757 | Eh |
| Nuclear Repulsion | 2186.0733135 | Eh |
| Dispersion correction | -0.020193358 | Eh |
Report data
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