GENERAL INFO
| Title: | thifensulfuron_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426063 |
| 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 | 1.766337 |
| S1 | N9 | 1.660629 |
| S1 | O4 | 1.446291 |
| S1 | O3 | 1.446081 |
| S2 | C15 | 1.709955 |
| S2 | C17 | 1.700403 |
| O5 | C24 | 1.429600 |
| O5 | C19 | 1.311928 |
| O6 | C18 | 1.209535 |
| O7 | C19 | 1.206568 |
| O8 | C25 | 1.427402 |
| O8 | C22 | 1.309666 |
| N9 | C18 | 1.364916 |
| N9 | H27 | 1.029740 |
| N10 | C18 | 1.381860 |
| N10 | C20 | 1.366251 |
| N10 | H38 | 1.012444 |
| N11 | C21 | 1.332893 |
| N11 | C20 | 1.326064 |
| N12 | C20 | 1.323622 |
| N12 | C22 | 1.319663 |
| N13 | C22 | 1.328602 |
| N13 | C21 | 1.319348 |
| C14 | C16 | 1.414253 |
| C14 | C15 | 1.374292 |
| C15 | C19 | 1.472112 |
| C16 | C17 | 1.361472 |
| C16 | H26 | 1.078635 |
| C17 | H28 | 1.079455 |
| C21 | C23 | 1.486691 |
| C23 | H31 | 1.091470 |
| C23 | H30 | 1.090012 |
| C23 | H29 | 1.087062 |
| C24 | H33 | 1.089447 |
| C24 | H34 | 1.089399 |
| C24 | H32 | 1.085755 |
| C25 | H35 | 1.089684 |
| C25 | H36 | 1.089645 |
| C25 | H37 | 1.086396 |
Solvation input
| CPCM Dielectric | -0.04307280Eh |
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 | -1986.80293572 | Eh |
| Nuclear Repulsion | 2697.22961701 | Eh |
| Electronic Energy | -4684.03255273 | Eh |
| One Electron Energy | -8090.98850850 | Eh |
| Two Electron Energy | 3406.95595577 | Eh |
| Potential Energy | -3967.40837703 | Eh |
| Kinetic Energy | 1980.60544131 | Eh |
| Virial Ratio | 2.00312909 | |
| Dispersion correction | -0.020474839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.03681 | -18.10207 | 1.93474 |
| y | 1.03952 | -1.70845 | -0.66893 |
| z | 3.94311 | -2.00355 | 1.93956 |
| μ [Debye] | 7.16795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80293572 | Eh |
| Final Single Point Energy | -1986.82341056 | |
| CPCM Dielectric | -0.0430728 | Eh |
| Nuclear Repulsion | 2697.22961701 | Eh |
| Dispersion correction | -0.020474839 | Eh |
Report data
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