GENERAL INFO
| Title: | thifensulfuron_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426094 |
| 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 | 1.768675 |
| S1 | N9 | 1.661079 |
| S1 | O4 | 1.445961 |
| S1 | O3 | 1.445570 |
| S2 | C15 | 1.710987 |
| S2 | C17 | 1.699477 |
| O5 | C24 | 1.430251 |
| O5 | C19 | 1.319690 |
| O6 | C18 | 1.209199 |
| O7 | C19 | 1.202979 |
| O8 | C25 | 1.428928 |
| O8 | C22 | 1.308407 |
| N9 | C18 | 1.368803 |
| N9 | H27 | 1.028028 |
| N10 | C18 | 1.381959 |
| N10 | C20 | 1.368164 |
| N10 | H38 | 1.012442 |
| N11 | C21 | 1.330156 |
| N11 | C20 | 1.322191 |
| N12 | C20 | 1.325477 |
| N12 | C22 | 1.322435 |
| N13 | C21 | 1.325037 |
| N13 | C22 | 1.323533 |
| C14 | C16 | 1.412670 |
| C14 | C15 | 1.374821 |
| C15 | C19 | 1.469329 |
| C16 | C17 | 1.361711 |
| C16 | H26 | 1.078636 |
| C17 | H28 | 1.079867 |
| C21 | C23 | 1.486740 |
| C23 | H31 | 1.092529 |
| C23 | H29 | 1.088056 |
| C23 | H30 | 1.087594 |
| C24 | H32 | 1.090017 |
| C24 | H34 | 1.089352 |
| C24 | H33 | 1.085391 |
| C25 | H36 | 1.090068 |
| C25 | H37 | 1.089896 |
| C25 | H35 | 1.086608 |
Solvation input
| CPCM Dielectric | -0.04019476Eh |
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 | -1986.80310973 | Eh |
| Nuclear Repulsion | 2751.35111738 | Eh |
| Electronic Energy | -4738.15422711 | Eh |
| One Electron Energy | -8200.02627168 | Eh |
| Two Electron Energy | 3461.87204457 | Eh |
| Potential Energy | -3967.41478877 | Eh |
| Kinetic Energy | 1980.61167904 | Eh |
| Virial Ratio | 2.00312602 | |
| Dispersion correction | -0.021150951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.86884 | -15.29178 | 0.57706 |
| y | 7.01959 | -4.13579 | 2.88380 |
| z | 4.37060 | -4.00112 | 0.36948 |
| μ [Debye] | 7.53411 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80310973 | Eh |
| Final Single Point Energy | -1986.82426068 | |
| CPCM Dielectric | -0.04019476 | Eh |
| Nuclear Repulsion | 2751.35111738 | Eh |
| Dispersion correction | -0.021150951 | Eh |
Report data
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