GENERAL INFO
| Title: | thifensulfuron_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426072 |
| 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 | 1.768389 |
| S1 | N9 | 1.661036 |
| S1 | O3 | 1.446403 |
| S1 | O4 | 1.445314 |
| S2 | C15 | 1.712314 |
| S2 | C17 | 1.699863 |
| O5 | C24 | 1.429119 |
| O5 | C19 | 1.321046 |
| O6 | C18 | 1.209729 |
| O7 | C19 | 1.202669 |
| O8 | C25 | 1.427359 |
| O8 | C22 | 1.309921 |
| N9 | C18 | 1.367539 |
| N9 | H27 | 1.032354 |
| N10 | C18 | 1.381838 |
| N10 | C20 | 1.367472 |
| N10 | H38 | 1.012383 |
| N11 | C21 | 1.334233 |
| N11 | C20 | 1.321115 |
| N12 | C20 | 1.325866 |
| N12 | C22 | 1.317999 |
| N13 | C22 | 1.331448 |
| N13 | C21 | 1.317554 |
| C14 | C16 | 1.412630 |
| C14 | C15 | 1.374491 |
| C15 | C19 | 1.470088 |
| C16 | C17 | 1.362098 |
| C16 | H26 | 1.078664 |
| C17 | H28 | 1.079648 |
| C21 | C23 | 1.485545 |
| C23 | H31 | 1.092072 |
| C23 | H29 | 1.089731 |
| C23 | H30 | 1.086586 |
| C24 | H34 | 1.089607 |
| C24 | H32 | 1.089146 |
| C24 | H33 | 1.085708 |
| C25 | H36 | 1.089841 |
| C25 | H35 | 1.089451 |
| C25 | H37 | 1.086406 |
Solvation input
| CPCM Dielectric | -0.04349507Eh |
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 | -1986.80419886 | Eh |
| Nuclear Repulsion | 2713.53336237 | Eh |
| Electronic Energy | -4700.33756124 | Eh |
| One Electron Energy | -8124.73176921 | Eh |
| Two Electron Energy | 3424.39420797 | Eh |
| Potential Energy | -3967.41388249 | Eh |
| Kinetic Energy | 1980.60968363 | Eh |
| Virial Ratio | 2.00312758 | |
| Dispersion correction | -0.019933862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.72286 | -15.83588 | 0.88699 |
| y | 4.47553 | -3.61633 | 0.85920 |
| z | 8.10160 | -4.69684 | 3.40476 |
| μ [Debye] | 9.20585 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1986.80419886 | Eh |
| Final Single Point Energy | -1986.82413272 | |
| CPCM Dielectric | -0.04349507 | Eh |
| Nuclear Repulsion | 2713.53336237 | Eh |
| Dispersion correction | -0.019933862 | Eh |
Report data
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