GENERAL INFO
| Title: | pyrazosulfuron_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426527 |
| 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 | 1.765146 |
| S1 | N10 | 1.653343 |
| S1 | O3 | 1.444068 |
| S1 | O2 | 1.443815 |
| O4 | C21 | 1.438874 |
| O4 | C19 | 1.322588 |
| O5 | C19 | 1.205829 |
| O6 | C20 | 1.212286 |
| O7 | C27 | 1.426619 |
| O7 | C24 | 1.318831 |
| O8 | C28 | 1.425153 |
| O8 | C25 | 1.319951 |
| N9 | C18 | 1.453045 |
| N9 | C15 | 1.345241 |
| N9 | N11 | 1.324744 |
| N10 | C20 | 1.371313 |
| N10 | H30 | 1.030271 |
| N11 | C17 | 1.315651 |
| N12 | C22 | 1.379336 |
| N12 | C20 | 1.371815 |
| N12 | H46 | 1.011834 |
| N13 | C24 | 1.329824 |
| N13 | C22 | 1.321315 |
| N14 | C25 | 1.325285 |
| N14 | C22 | 1.319326 |
| C15 | C16 | 1.388715 |
| C16 | C19 | 1.465133 |
| C16 | C17 | 1.399409 |
| C17 | H29 | 1.078374 |
| C18 | H31 | 1.086321 |
| C18 | H32 | 1.085046 |
| C18 | H33 | 1.084642 |
| C21 | C23 | 1.510714 |
| C21 | H34 | 1.090900 |
| C21 | H35 | 1.088564 |
| C23 | H36 | 1.090870 |
| C23 | H38 | 1.090383 |
| C23 | H37 | 1.089468 |
| C24 | C26 | 1.385232 |
| C25 | C26 | 1.390031 |
| C26 | H39 | 1.080270 |
| C27 | H40 | 1.090662 |
| C27 | H42 | 1.089370 |
| C27 | H41 | 1.086856 |
| C28 | H44 | 1.090173 |
| C28 | H45 | 1.090042 |
| C28 | H43 | 1.086889 |
Solvation input
| CPCM Dielectric | -0.03465615Eh |
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 | -1797.80275741 | Eh |
| Nuclear Repulsion | 3099.75035288 | Eh |
| Electronic Energy | -4897.55311029 | Eh |
| One Electron Energy | -8628.69720152 | Eh |
| Two Electron Energy | 3731.14409123 | Eh |
| Potential Energy | -3589.17657660 | Eh |
| Kinetic Energy | 1791.37381919 | Eh |
| Virial Ratio | 2.00358883 | |
| Dispersion correction | -0.025875583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.95758 | 7.00892 | -1.94866 |
| y | 11.00791 | -9.77008 | 1.23782 |
| z | 10.11360 | -8.35466 | 1.75894 |
| μ [Debye] | 7.37706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80275741 | Eh |
| Final Single Point Energy | -1797.82863299 | |
| CPCM Dielectric | -0.03465615 | Eh |
| Nuclear Repulsion | 3099.75035288 | Eh |
| Dispersion correction | -0.025875583 | Eh |
Report data
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