GENERAL INFO
| Title: | thiophanate-methyl_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396621 |
| 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 | 1.658265 |
| S2 | C18 | 1.659168 |
| O3 | C19 | 1.316954 |
| O3 | C21 | 1.429379 |
| O4 | C20 | 1.317535 |
| O4 | C22 | 1.429528 |
| O5 | C19 | 1.212647 |
| O6 | C20 | 1.210839 |
| N7 | C11 | 1.400656 |
| N7 | H25 | 1.017803 |
| N7 | C17 | 1.336873 |
| N8 | C12 | 1.414162 |
| N8 | H26 | 1.016405 |
| N8 | C18 | 1.336006 |
| N9 | H29 | 1.011825 |
| N9 | C19 | 1.371620 |
| N9 | C17 | 1.383043 |
| N10 | H30 | 1.011492 |
| N10 | C20 | 1.372037 |
| N10 | C18 | 1.378156 |
| C11 | C13 | 1.389102 |
| C11 | C12 | 1.399307 |
| C12 | C14 | 1.386034 |
| C13 | C15 | 1.386820 |
| C13 | H23 | 1.079305 |
| C14 | H24 | 1.082525 |
| C14 | C16 | 1.386121 |
| C15 | H27 | 1.082023 |
| C15 | C16 | 1.386607 |
| C16 | H28 | 1.081725 |
| C21 | H31 | 1.085757 |
| C21 | H33 | 1.089084 |
| C21 | H32 | 1.089196 |
| C22 | H36 | 1.086068 |
| C22 | H35 | 1.089303 |
| C22 | H34 | 1.089546 |
Solvation input
| CPCM Dielectric | -0.03892786Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1782.21772638 | Eh |
| Nuclear Repulsion | 2179.63177268 | Eh |
| Electronic Energy | -3961.84949906 | Eh |
| One Electron Energy | -6780.97508251 | Eh |
| Two Electron Energy | 2819.12558345 | Eh |
| Potential Energy | -3559.10256852 | Eh |
| Kinetic Energy | 1776.88484214 | Eh |
| Virial Ratio | 2.00300125 | |
| Dispersion correction | -0.019106929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.07891 | 5.43981 | -1.63910 |
| y | 8.86671 | -6.12200 | 2.74471 |
| z | 9.25646 | -6.81274 | 2.44372 |
| μ [Debye] | 10.22797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21772638 | Eh |
| Final Single Point Energy | -1782.23683331 | |
| CPCM Dielectric | -0.03892786 | Eh |
| Nuclear Repulsion | 2179.63177268 | Eh |
| Dispersion correction | -0.019106929 | Eh |
Report data
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