GENERAL INFO
| Title: | thiophanate-methyl_CONF13_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396616 |
| 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 | 1.658779 |
| S2 | C18 | 1.658699 |
| O3 | C19 | 1.317296 |
| O3 | C21 | 1.432113 |
| O4 | C20 | 1.317211 |
| O4 | C22 | 1.431872 |
| O5 | C19 | 1.212925 |
| O6 | C20 | 1.212846 |
| N7 | C17 | 1.336429 |
| N7 | H25 | 1.016990 |
| N7 | C11 | 1.415446 |
| N8 | H26 | 1.016784 |
| N8 | C12 | 1.415188 |
| N8 | C18 | 1.336617 |
| N9 | C17 | 1.379673 |
| N9 | C19 | 1.373775 |
| N9 | H29 | 1.012057 |
| N10 | H30 | 1.012004 |
| N10 | C20 | 1.373944 |
| N10 | C18 | 1.379674 |
| C11 | C13 | 1.385726 |
| C11 | C12 | 1.393465 |
| C12 | C14 | 1.385770 |
| C13 | H23 | 1.081391 |
| C13 | C15 | 1.385956 |
| C14 | H24 | 1.081325 |
| C14 | C16 | 1.385966 |
| C15 | H27 | 1.081660 |
| C15 | C16 | 1.389330 |
| C16 | H28 | 1.081654 |
| C21 | H32 | 1.089090 |
| C21 | H31 | 1.089398 |
| C21 | H33 | 1.085378 |
| C22 | H34 | 1.089063 |
| C22 | H36 | 1.089331 |
| C22 | H35 | 1.085401 |
Solvation input
| CPCM Dielectric | -0.04541873Eh |
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 | -1782.21199382 | Eh |
| Nuclear Repulsion | 2222.90672543 | Eh |
| Electronic Energy | -4005.11871926 | Eh |
| One Electron Energy | -6866.75472919 | Eh |
| Two Electron Energy | 2861.63600994 | Eh |
| Potential Energy | -3559.07451487 | Eh |
| Kinetic Energy | 1776.86252105 | Eh |
| Virial Ratio | 2.00301063 | |
| Dispersion correction | -0.022047520 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.10547 | -0.07688 | 0.02859 |
| y | 10.81397 | -7.57298 | 3.24099 |
| z | -0.15979 | 0.12156 | -0.03823 |
| μ [Debye] | 8.23884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21199382 | Eh |
| Final Single Point Energy | -1782.23404134 | |
| CPCM Dielectric | -0.04541873 | Eh |
| Nuclear Repulsion | 2222.90672543 | Eh |
| Dispersion correction | -0.022047520 | Eh |
Report data
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