GENERAL INFO
| Title: | thiophanate-methyl_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396613 |
| 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 | 1.658799 |
| S2 | C18 | 1.658529 |
| O3 | C19 | 1.318219 |
| O3 | C21 | 1.431628 |
| O4 | C20 | 1.318022 |
| O4 | C22 | 1.431636 |
| O5 | C19 | 1.212427 |
| O6 | C20 | 1.213279 |
| N7 | C11 | 1.413425 |
| N7 | C17 | 1.335303 |
| N7 | H25 | 1.016219 |
| N8 | H26 | 1.017325 |
| N8 | C12 | 1.402048 |
| N8 | C18 | 1.337965 |
| N9 | C19 | 1.372635 |
| N9 | H29 | 1.011427 |
| N9 | C17 | 1.379230 |
| N10 | C20 | 1.371731 |
| N10 | H30 | 1.011717 |
| N10 | C18 | 1.382195 |
| C11 | C13 | 1.387618 |
| C11 | C12 | 1.398512 |
| C12 | C14 | 1.389542 |
| C13 | H23 | 1.082282 |
| C13 | C15 | 1.385288 |
| C14 | H24 | 1.079320 |
| C14 | C16 | 1.385713 |
| C15 | H27 | 1.081334 |
| C15 | C16 | 1.387024 |
| C16 | H28 | 1.081642 |
| C21 | H32 | 1.088918 |
| C21 | H31 | 1.088950 |
| C21 | H33 | 1.085475 |
| C22 | H34 | 1.089027 |
| C22 | H35 | 1.088901 |
| C22 | H36 | 1.085521 |
Solvation input
| CPCM Dielectric | -0.04530328Eh |
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 | -1782.21151413 | Eh |
| Nuclear Repulsion | 2175.14716193 | Eh |
| Electronic Energy | -3957.35867606 | Eh |
| One Electron Energy | -6772.16835854 | Eh |
| Two Electron Energy | 2814.80968248 | Eh |
| Potential Energy | -3559.08436501 | Eh |
| Kinetic Energy | 1776.87285088 | Eh |
| Virial Ratio | 2.00300453 | |
| Dispersion correction | -0.018830627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.31114 | -7.04147 | 2.26967 |
| y | 9.37369 | -6.40836 | 2.96534 |
| z | 5.89668 | -4.28398 | 1.61270 |
| μ [Debye] | 10.33903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21151413 | Eh |
| Final Single Point Energy | -1782.23034476 | |
| CPCM Dielectric | -0.04530328 | Eh |
| Nuclear Repulsion | 2175.14716193 | Eh |
| Dispersion correction | -0.018830627 | Eh |
Report data
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