GENERAL INFO
| Title: | thiophanate-methyl_CONF10_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396619 |
| 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 | 1.658709 |
| S2 | C18 | 1.658830 |
| O3 | C21 | 1.431636 |
| O3 | C19 | 1.316185 |
| O4 | C20 | 1.316207 |
| O4 | C22 | 1.431649 |
| O5 | C19 | 1.213725 |
| O6 | C20 | 1.213734 |
| N7 | H25 | 1.017813 |
| N7 | C11 | 1.410588 |
| N7 | C17 | 1.336001 |
| N8 | C12 | 1.410642 |
| N8 | H26 | 1.017789 |
| N8 | C18 | 1.336011 |
| N9 | H29 | 1.012042 |
| N9 | C19 | 1.373603 |
| N9 | C17 | 1.380152 |
| N10 | C20 | 1.373596 |
| N10 | H30 | 1.012061 |
| N10 | C18 | 1.380088 |
| C11 | C13 | 1.387317 |
| C11 | C12 | 1.394475 |
| C12 | C14 | 1.387297 |
| C13 | C15 | 1.384881 |
| C13 | H23 | 1.080651 |
| C14 | H24 | 1.080653 |
| C14 | C16 | 1.384873 |
| C15 | H27 | 1.081603 |
| C15 | C16 | 1.389722 |
| C16 | H28 | 1.081598 |
| C21 | H32 | 1.089008 |
| C21 | H31 | 1.089666 |
| C21 | H33 | 1.085561 |
| C22 | H34 | 1.085570 |
| C22 | H36 | 1.089044 |
| C22 | H35 | 1.089665 |
Solvation input
| CPCM Dielectric | -0.04487272Eh |
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 | -1782.21203730 | Eh |
| Nuclear Repulsion | 2185.48082492 | Eh |
| Electronic Energy | -3967.69286222 | Eh |
| One Electron Energy | -6791.72805400 | Eh |
| Two Electron Energy | 2824.03519178 | Eh |
| Potential Energy | -3559.08232527 | Eh |
| Kinetic Energy | 1776.87028797 | Eh |
| Virial Ratio | 2.00300627 | |
| Dispersion correction | -0.020172045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.02314 | 0.02159 | -0.00155 |
| y | 11.24851 | -7.77628 | 3.47222 |
| z | -0.00066 | 0.00133 | 0.00067 |
| μ [Debye] | 8.82569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.2120373 | Eh |
| Final Single Point Energy | -1782.23220934 | |
| CPCM Dielectric | -0.04487272 | Eh |
| Nuclear Repulsion | 2185.48082492 | Eh |
| Dispersion correction | -0.020172045 | Eh |
Report data
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