GENERAL INFO
| Title: | thiophanate-methyl_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396611 |
| 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 | 1.658614 |
| S2 | C18 | 1.659663 |
| O3 | C19 | 1.317634 |
| O3 | C21 | 1.431151 |
| O4 | C20 | 1.317780 |
| O4 | C22 | 1.431056 |
| O5 | C19 | 1.213460 |
| O6 | C20 | 1.212569 |
| N7 | H25 | 1.017538 |
| N7 | C11 | 1.402443 |
| N7 | C17 | 1.338484 |
| N8 | C12 | 1.414190 |
| N8 | H26 | 1.016456 |
| N8 | C18 | 1.335911 |
| N9 | C19 | 1.371962 |
| N9 | H29 | 1.011778 |
| N9 | C17 | 1.382292 |
| N10 | H30 | 1.011829 |
| N10 | C20 | 1.372836 |
| N10 | C18 | 1.378491 |
| C11 | C13 | 1.389243 |
| C11 | C12 | 1.398717 |
| C12 | C14 | 1.387533 |
| C13 | C15 | 1.386279 |
| C13 | H23 | 1.079326 |
| C14 | H24 | 1.082336 |
| C14 | C16 | 1.385558 |
| C15 | H27 | 1.081651 |
| C15 | C16 | 1.387006 |
| C16 | H28 | 1.081432 |
| C21 | H32 | 1.089021 |
| C21 | H33 | 1.089100 |
| C21 | H31 | 1.085466 |
| C22 | H36 | 1.085480 |
| C22 | H35 | 1.089040 |
| C22 | H34 | 1.089078 |
Solvation input
| CPCM Dielectric | -0.04532593Eh |
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 | -1782.21145786 | Eh |
| Nuclear Repulsion | 2177.33154013 | Eh |
| Electronic Energy | -3959.54299799 | Eh |
| One Electron Energy | -6776.51784277 | Eh |
| Two Electron Energy | 2816.97484478 | Eh |
| Potential Energy | -3559.07686641 | Eh |
| Kinetic Energy | 1776.86540856 | Eh |
| Virial Ratio | 2.00300870 | |
| Dispersion correction | -0.018937528 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.70026 | 5.87121 | -1.82904 |
| y | 8.49355 | -5.75006 | 2.74349 |
| z | 8.79905 | -6.42260 | 2.37645 |
| μ [Debye] | 10.33097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21145786 | Eh |
| Final Single Point Energy | -1782.23039538 | |
| CPCM Dielectric | -0.04532593 | Eh |
| Nuclear Repulsion | 2177.33154013 | Eh |
| Dispersion correction | -0.018937528 | Eh |
Report data
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