GENERAL INFO
| Title: | thifensulfuron_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426079 |
| 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 | 1.768188 |
| S1 | N9 | 1.660892 |
| S1 | O3 | 1.445862 |
| S1 | O4 | 1.445825 |
| S2 | C15 | 1.711545 |
| S2 | C17 | 1.699561 |
| O5 | C24 | 1.430122 |
| O5 | C19 | 1.319574 |
| O6 | C18 | 1.209298 |
| O7 | C19 | 1.203112 |
| O8 | C25 | 1.428979 |
| O8 | C22 | 1.309064 |
| N9 | C18 | 1.367853 |
| N9 | H27 | 1.027294 |
| N10 | C18 | 1.380694 |
| N10 | C20 | 1.368129 |
| N10 | H38 | 1.012510 |
| N11 | C21 | 1.330000 |
| N11 | C20 | 1.322143 |
| N12 | C20 | 1.325547 |
| N12 | C22 | 1.322750 |
| N13 | C21 | 1.325002 |
| N13 | C22 | 1.323901 |
| C14 | C16 | 1.412799 |
| C14 | C15 | 1.375060 |
| C15 | C19 | 1.469329 |
| C16 | C17 | 1.362607 |
| C16 | H26 | 1.078671 |
| C17 | H28 | 1.079440 |
| C21 | C23 | 1.486664 |
| C23 | H30 | 1.092544 |
| C23 | H31 | 1.088291 |
| C23 | H29 | 1.087247 |
| C24 | H32 | 1.090024 |
| C24 | H34 | 1.089522 |
| C24 | H33 | 1.085973 |
| C25 | H35 | 1.089936 |
| C25 | H36 | 1.088623 |
| C25 | H37 | 1.086166 |
Solvation input
| CPCM Dielectric | -0.04043795Eh |
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 | -1986.80450268 | Eh |
| Nuclear Repulsion | 2734.91101514 | Eh |
| Electronic Energy | -4721.71551782 | Eh |
| One Electron Energy | -8167.23296420 | Eh |
| Two Electron Energy | 3445.51744638 | Eh |
| Potential Energy | -3967.40963122 | Eh |
| Kinetic Energy | 1980.60512853 | Eh |
| Virial Ratio | 2.00313004 | |
| Dispersion correction | -0.020739411 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.50111 | -15.10245 | 0.39867 |
| y | 6.83350 | -3.93993 | 2.89357 |
| z | 4.80311 | -4.30249 | 0.50061 |
| μ [Debye] | 7.53259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80450268 | Eh |
| Final Single Point Energy | -1986.82524209 | |
| CPCM Dielectric | -0.04043795 | Eh |
| Nuclear Repulsion | 2734.91101514 | Eh |
| Dispersion correction | -0.020739411 | Eh |
Report data
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