GENERAL INFO
| Title: | pyrazosulfuron_CONF29_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426534 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C14H18N6O7S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.766781 |
| S1 | N10 | 1.655345 |
| S1 | O2 | 1.443911 |
| S1 | O3 | 1.443245 |
| O4 | C21 | 1.438459 |
| O4 | C19 | 1.322816 |
| O5 | C19 | 1.205506 |
| O6 | C20 | 1.212326 |
| O7 | C27 | 1.426050 |
| O7 | C24 | 1.318835 |
| O8 | C28 | 1.424682 |
| O8 | C25 | 1.320193 |
| N9 | C18 | 1.452663 |
| N9 | C15 | 1.345152 |
| N9 | N11 | 1.324801 |
| N10 | C20 | 1.372584 |
| N10 | H30 | 1.031211 |
| N11 | C17 | 1.315715 |
| N12 | C22 | 1.380516 |
| N12 | C20 | 1.372382 |
| N12 | H46 | 1.012017 |
| N13 | C24 | 1.329295 |
| N13 | C22 | 1.320952 |
| N14 | C25 | 1.325262 |
| N14 | C22 | 1.319291 |
| C15 | C16 | 1.388937 |
| C16 | C19 | 1.465087 |
| C16 | C17 | 1.399444 |
| C17 | H29 | 1.078336 |
| C18 | H31 | 1.086338 |
| C18 | H33 | 1.085533 |
| C18 | H32 | 1.084727 |
| C21 | C23 | 1.510485 |
| C21 | H34 | 1.091354 |
| C21 | H35 | 1.088767 |
| C23 | H38 | 1.090958 |
| C23 | H37 | 1.090349 |
| C23 | H36 | 1.088916 |
| C24 | C26 | 1.385098 |
| C25 | C26 | 1.389768 |
| C26 | H39 | 1.080079 |
| C27 | H40 | 1.090441 |
| C27 | H41 | 1.089461 |
| C27 | H42 | 1.086888 |
| C28 | H44 | 1.090080 |
| C28 | H43 | 1.090009 |
| C28 | H45 | 1.086810 |
Solvation input
| CPCM Dielectric | -0.03417567Eh |
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 | -1797.80137581 | Eh |
| Nuclear Repulsion | 3114.25000408 | Eh |
| Electronic Energy | -4912.05137989 | Eh |
| One Electron Energy | -8657.67487326 | Eh |
| Two Electron Energy | 3745.62349337 | Eh |
| Potential Energy | -3589.17975395 | Eh |
| Kinetic Energy | 1791.37837814 | Eh |
| Virial Ratio | 2.00358551 | |
| Dispersion correction | -0.026224552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.46904 | 4.52185 | -1.94719 |
| y | 13.65143 | -12.34825 | 1.30318 |
| z | -6.87307 | 5.07857 | -1.79450 |
| μ [Debye] | 7.50156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80137581 | Eh |
| Final Single Point Energy | -1797.82760036 | |
| CPCM Dielectric | -0.03417567 | Eh |
| Nuclear Repulsion | 3114.25000408 | Eh |
| Dispersion correction | -0.026224552 | Eh |
Report data
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