GENERAL INFO
| Title: | thiophanate-methyl_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396615 |
| 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 | 1.658629 |
| S2 | C18 | 1.658626 |
| O3 | C19 | 1.316979 |
| O3 | C21 | 1.431333 |
| O4 | C20 | 1.316984 |
| O4 | C22 | 1.431333 |
| O5 | C19 | 1.213120 |
| O6 | C20 | 1.213107 |
| N7 | H25 | 1.017423 |
| N7 | C17 | 1.336616 |
| N7 | C11 | 1.409759 |
| N8 | H26 | 1.017424 |
| N8 | C12 | 1.409756 |
| N8 | C18 | 1.336617 |
| N9 | C19 | 1.372952 |
| N9 | H29 | 1.011998 |
| N9 | C17 | 1.379879 |
| N10 | C20 | 1.372953 |
| N10 | H30 | 1.011997 |
| N10 | C18 | 1.379878 |
| C11 | C13 | 1.388330 |
| C11 | C12 | 1.394014 |
| C12 | C14 | 1.388332 |
| C13 | C15 | 1.384331 |
| C13 | H23 | 1.080720 |
| C14 | H24 | 1.080721 |
| C14 | C16 | 1.384330 |
| C15 | H27 | 1.081584 |
| C15 | C16 | 1.390152 |
| C16 | H28 | 1.081586 |
| C21 | H33 | 1.089603 |
| C21 | H32 | 1.089018 |
| C21 | H31 | 1.085509 |
| C22 | H36 | 1.085508 |
| C22 | H34 | 1.089020 |
| C22 | H35 | 1.089604 |
Solvation input
| CPCM Dielectric | -0.04426775Eh |
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 | -1782.21135940 | Eh |
| Nuclear Repulsion | 2170.78847678 | Eh |
| Electronic Energy | -3952.99983618 | Eh |
| One Electron Energy | -6762.57059878 | Eh |
| Two Electron Energy | 2809.57076260 | Eh |
| Potential Energy | -3559.08675075 | Eh |
| Kinetic Energy | 1776.87539135 | Eh |
| Virial Ratio | 2.00300301 | |
| Dispersion correction | -0.019387548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00141 | 0.00084 | -0.00057 |
| y | 11.32824 | -7.88163 | 3.44662 |
| z | -0.00073 | 0.00075 | 0.00002 |
| μ [Debye] | 8.76060 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.2113594 | Eh |
| Final Single Point Energy | -1782.23074695 | |
| CPCM Dielectric | -0.04426775 | Eh |
| Nuclear Repulsion | 2170.78847678 | Eh |
| Dispersion correction | -0.019387548 | Eh |
Report data
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