GENERAL INFO
| Title: | thiophanate-methyl_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396629 |
| 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 | 1.659587 |
| S2 | C18 | 1.659130 |
| O3 | C19 | 1.317050 |
| O3 | C21 | 1.429622 |
| O4 | C20 | 1.317297 |
| O4 | C22 | 1.429619 |
| O5 | C19 | 1.211611 |
| O6 | C20 | 1.211457 |
| N7 | H25 | 1.017640 |
| N7 | C17 | 1.336158 |
| N7 | C11 | 1.408262 |
| N8 | H26 | 1.017454 |
| N8 | C18 | 1.336297 |
| N8 | C12 | 1.408947 |
| N9 | C19 | 1.372895 |
| N9 | H29 | 1.011959 |
| N9 | C17 | 1.380802 |
| N10 | C20 | 1.372908 |
| N10 | H30 | 1.011965 |
| N10 | C18 | 1.380707 |
| C11 | C13 | 1.389106 |
| C11 | C12 | 1.395826 |
| C12 | C14 | 1.388880 |
| C13 | C15 | 1.383984 |
| C13 | H23 | 1.080551 |
| C14 | H24 | 1.080735 |
| C14 | C16 | 1.383940 |
| C15 | H27 | 1.081970 |
| C15 | C16 | 1.389774 |
| C16 | H28 | 1.081941 |
| C21 | H31 | 1.089845 |
| C21 | H33 | 1.089655 |
| C21 | H32 | 1.086126 |
| C22 | H36 | 1.086141 |
| C22 | H34 | 1.089697 |
| C22 | H35 | 1.089840 |
Solvation input
| CPCM Dielectric | -0.03764058Eh |
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 | -1782.21781706 | Eh |
| Nuclear Repulsion | 2157.97000618 | Eh |
| Electronic Energy | -3940.18782325 | Eh |
| One Electron Energy | -6736.84527235 | Eh |
| Two Electron Energy | 2796.65744910 | Eh |
| Potential Energy | -3559.09329384 | Eh |
| Kinetic Energy | 1776.87547678 | Eh |
| Virial Ratio | 2.00300659 | |
| Dispersion correction | -0.018772586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19842 | 0.14990 | -0.04852 |
| y | 11.36588 | -8.01145 | 3.35443 |
| z | 0.17637 | -0.13192 | 0.04445 |
| μ [Debye] | 8.52793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1782.21781706 | Eh |
| Final Single Point Energy | -1782.23658965 | |
| CPCM Dielectric | -0.03764058 | Eh |
| Nuclear Repulsion | 2157.97000618 | Eh |
| Dispersion correction | -0.018772586 | Eh |
Report data
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