GENERAL INFO
| Title: | thiophanate-methyl_CONF8_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396612 |
| 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 | 1.658337 |
| S2 | C18 | 1.659901 |
| O3 | C19 | 1.317330 |
| O3 | C21 | 1.431197 |
| O4 | C20 | 1.318127 |
| O4 | C22 | 1.431759 |
| O5 | C19 | 1.214044 |
| O6 | C20 | 1.212544 |
| N7 | C11 | 1.401609 |
| N7 | H25 | 1.017687 |
| N7 | C17 | 1.337756 |
| N8 | C12 | 1.414515 |
| N8 | H26 | 1.016176 |
| N8 | C18 | 1.335868 |
| N9 | C19 | 1.371868 |
| N9 | H29 | 1.011838 |
| N9 | C17 | 1.382489 |
| N10 | H30 | 1.011687 |
| N10 | C20 | 1.372836 |
| N10 | C18 | 1.378316 |
| C11 | C13 | 1.389144 |
| C11 | C12 | 1.398626 |
| C12 | C14 | 1.386791 |
| C13 | C15 | 1.386606 |
| C13 | H23 | 1.079245 |
| C14 | H24 | 1.082212 |
| C14 | C16 | 1.385984 |
| C15 | H27 | 1.081677 |
| C15 | C16 | 1.386875 |
| C16 | H28 | 1.081404 |
| C21 | H32 | 1.085539 |
| C21 | H31 | 1.089170 |
| C21 | H33 | 1.089012 |
| C22 | H34 | 1.086251 |
| C22 | H36 | 1.089987 |
| C22 | H35 | 1.089882 |
Solvation input
| CPCM Dielectric | -0.04569844Eh |
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 | -1782.21185440 | Eh |
| Nuclear Repulsion | 2177.73735032 | Eh |
| Electronic Energy | -3959.94920473 | Eh |
| One Electron Energy | -6777.35495958 | Eh |
| Two Electron Energy | 2817.40575485 | Eh |
| Potential Energy | -3559.07041874 | Eh |
| Kinetic Energy | 1776.85856434 | Eh |
| Virial Ratio | 2.00301278 | |
| Dispersion correction | -0.018988295 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.36835 | 5.58284 | -1.78552 |
| y | 8.74018 | -5.95933 | 2.78085 |
| z | 9.02750 | -6.59328 | 2.43423 |
| μ [Debye] | 10.43272 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.2118544 | Eh |
| Final Single Point Energy | -1782.2308427 | |
| CPCM Dielectric | -0.04569844 | Eh |
| Nuclear Repulsion | 2177.73735032 | Eh |
| Dispersion correction | -0.018988295 | Eh |
Report data
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