GENERAL INFO
| Title: | thifensulfuron_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426074 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H13N5O6S2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C14 | 1.768564 |
| S1 | N9 | 1.660698 |
| S1 | O3 | 1.446347 |
| S1 | O4 | 1.445271 |
| S2 | C15 | 1.712052 |
| S2 | C17 | 1.699414 |
| O5 | C24 | 1.430015 |
| O5 | C19 | 1.321343 |
| O6 | C18 | 1.209495 |
| O7 | C19 | 1.203459 |
| O8 | C25 | 1.427170 |
| O8 | C22 | 1.309747 |
| N9 | C18 | 1.368143 |
| N9 | H27 | 1.032431 |
| N10 | C18 | 1.382149 |
| N10 | C20 | 1.367501 |
| N10 | H38 | 1.012329 |
| N11 | C21 | 1.334247 |
| N11 | C20 | 1.321207 |
| N12 | C20 | 1.325861 |
| N12 | C22 | 1.318104 |
| N13 | C22 | 1.331588 |
| N13 | C21 | 1.317508 |
| C14 | C16 | 1.412564 |
| C14 | C15 | 1.374631 |
| C15 | C19 | 1.470541 |
| C16 | C17 | 1.362195 |
| C16 | H26 | 1.078640 |
| C17 | H28 | 1.079677 |
| C21 | C23 | 1.485444 |
| C23 | H29 | 1.091998 |
| C23 | H30 | 1.089853 |
| C23 | H31 | 1.086600 |
| C24 | H33 | 1.090798 |
| C24 | H34 | 1.090477 |
| C24 | H32 | 1.086238 |
| C25 | H35 | 1.089727 |
| C25 | H37 | 1.089596 |
| C25 | H36 | 1.086381 |
Solvation input
| CPCM Dielectric | -0.04343413Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -1986.80396084 | Eh |
| Nuclear Repulsion | 2717.85741841 | Eh |
| Electronic Energy | -4704.66137926 | Eh |
| One Electron Energy | -8133.34752013 | Eh |
| Two Electron Energy | 3428.68614087 | Eh |
| Potential Energy | -3967.40512124 | Eh |
| Kinetic Energy | 1980.60116039 | Eh |
| Virial Ratio | 2.00313178 | |
| Dispersion correction | -0.020080169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.72183 | -15.81341 | 0.90842 |
| y | 4.52651 | -3.66458 | 0.86193 |
| z | 8.23867 | -4.80483 | 3.43383 |
| μ [Debye] | 9.29039 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80396084 | Eh |
| Final Single Point Energy | -1986.82404101 | |
| CPCM Dielectric | -0.04343413 | Eh |
| Nuclear Repulsion | 2717.85741841 | Eh |
| Dispersion correction | -0.020080169 | Eh |
Report data
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