GENERAL INFO
| Title: | thiophanate-methyl_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396623 |
| 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 | 1.658933 |
| S2 | C18 | 1.659026 |
| O3 | C19 | 1.316828 |
| O3 | C21 | 1.429586 |
| O4 | C20 | 1.317428 |
| O4 | C22 | 1.429335 |
| O5 | C19 | 1.212831 |
| O6 | C20 | 1.211039 |
| N7 | C17 | 1.336302 |
| N7 | C11 | 1.399957 |
| N7 | H25 | 1.018185 |
| N8 | C18 | 1.335879 |
| N8 | H26 | 1.016434 |
| N8 | C12 | 1.414739 |
| N9 | H29 | 1.011857 |
| N9 | C19 | 1.371823 |
| N9 | C17 | 1.383392 |
| N10 | H30 | 1.011654 |
| N10 | C20 | 1.372560 |
| N10 | C18 | 1.377873 |
| C11 | C13 | 1.389719 |
| C11 | C12 | 1.399889 |
| C12 | C14 | 1.385084 |
| C13 | C15 | 1.386853 |
| C13 | H23 | 1.078771 |
| C14 | H24 | 1.082469 |
| C14 | C16 | 1.386070 |
| C15 | H27 | 1.082097 |
| C15 | C16 | 1.386251 |
| C16 | H28 | 1.081673 |
| C21 | H33 | 1.086089 |
| C21 | H31 | 1.089556 |
| C21 | H32 | 1.089457 |
| C22 | H36 | 1.085262 |
| C22 | H34 | 1.089055 |
| C22 | H35 | 1.089046 |
Solvation input
| CPCM Dielectric | -0.03883629Eh |
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 | -1782.21798662 | Eh |
| Nuclear Repulsion | 2173.39568011 | Eh |
| Electronic Energy | -3955.61366672 | Eh |
| One Electron Energy | -6768.42286394 | Eh |
| Two Electron Energy | 2812.80919722 | Eh |
| Potential Energy | -3559.09938491 | Eh |
| Kinetic Energy | 1776.88139829 | Eh |
| Virial Ratio | 2.00300335 | |
| Dispersion correction | -0.018956156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.84676 | 6.72024 | -2.12651 |
| y | 9.96167 | -6.91002 | 3.05165 |
| z | -5.99559 | 4.39322 | -1.60237 |
| μ [Debye] | 10.29420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21798662 | Eh |
| Final Single Point Energy | -1782.23694277 | |
| CPCM Dielectric | -0.03883629 | Eh |
| Nuclear Repulsion | 2173.39568011 | Eh |
| Dispersion correction | -0.018956156 | Eh |
Report data
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