GENERAL INFO
| Title: | thiophanate-methyl_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396622 |
| 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 | 1.658384 |
| S2 | C18 | 1.659147 |
| O3 | C19 | 1.317019 |
| O3 | C21 | 1.429443 |
| O4 | C20 | 1.317776 |
| O4 | C22 | 1.429615 |
| O5 | C19 | 1.212735 |
| O6 | C20 | 1.210721 |
| N7 | C11 | 1.400523 |
| N7 | H25 | 1.017933 |
| N7 | C17 | 1.336844 |
| N8 | C12 | 1.414470 |
| N8 | H26 | 1.016399 |
| N8 | C18 | 1.336164 |
| N9 | H29 | 1.011904 |
| N9 | C19 | 1.371535 |
| N9 | C17 | 1.383137 |
| N10 | H30 | 1.011606 |
| N10 | C20 | 1.372446 |
| N10 | C18 | 1.378282 |
| C11 | C13 | 1.389261 |
| C11 | C12 | 1.399280 |
| C12 | C14 | 1.385980 |
| C13 | C15 | 1.386777 |
| C13 | H23 | 1.079227 |
| C14 | H24 | 1.082526 |
| C14 | C16 | 1.386123 |
| C15 | H27 | 1.082024 |
| C15 | C16 | 1.386573 |
| C16 | H28 | 1.081731 |
| C21 | H32 | 1.086159 |
| C21 | H31 | 1.089632 |
| C21 | H33 | 1.089615 |
| C22 | H34 | 1.085413 |
| C22 | H36 | 1.088988 |
| C22 | H35 | 1.089098 |
Solvation input
| CPCM Dielectric | -0.03898035Eh |
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 | -1782.21777543 | Eh |
| Nuclear Repulsion | 2176.85538407 | Eh |
| Electronic Energy | -3959.07315949 | Eh |
| One Electron Energy | -6775.42673818 | Eh |
| Two Electron Energy | 2816.35357868 | Eh |
| Potential Energy | -3559.09657053 | Eh |
| Kinetic Energy | 1776.87879511 | Eh |
| Virial Ratio | 2.00300470 | |
| Dispersion correction | -0.019014924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.07481 | 5.42363 | -1.65118 |
| y | 8.94256 | -6.19034 | 2.75222 |
| z | 9.14041 | -6.72971 | 2.41070 |
| μ [Debye] | 10.20290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21777543 | Eh |
| Final Single Point Energy | -1782.23679035 | |
| CPCM Dielectric | -0.03898035 | Eh |
| Nuclear Repulsion | 2176.85538407 | Eh |
| Dispersion correction | -0.019014924 | Eh |
Report data
This HTML file
