GENERAL INFO
| Title: | pyrazosulfuron_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426541 |
| 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 | 1.767544 |
| S1 | N10 | 1.653942 |
| S1 | O3 | 1.443752 |
| S1 | O2 | 1.443579 |
| O4 | C21 | 1.438775 |
| O4 | C19 | 1.322167 |
| O5 | C19 | 1.206257 |
| O6 | C20 | 1.211631 |
| O7 | C27 | 1.425995 |
| O7 | C24 | 1.318391 |
| O8 | C28 | 1.425012 |
| O8 | C25 | 1.319498 |
| N9 | C18 | 1.453017 |
| N9 | C15 | 1.344681 |
| N9 | N11 | 1.325148 |
| N10 | C20 | 1.373899 |
| N10 | H30 | 1.030763 |
| N11 | C17 | 1.315033 |
| N12 | C22 | 1.380568 |
| N12 | C20 | 1.372711 |
| N12 | H46 | 1.012073 |
| N13 | C24 | 1.329708 |
| N13 | C22 | 1.321211 |
| N14 | C25 | 1.325684 |
| N14 | C22 | 1.319117 |
| C15 | C16 | 1.389554 |
| C16 | C19 | 1.465172 |
| C16 | C17 | 1.399825 |
| C17 | H29 | 1.078296 |
| C18 | H31 | 1.085997 |
| C18 | H33 | 1.085849 |
| C18 | H32 | 1.084496 |
| C21 | C23 | 1.511084 |
| C21 | H35 | 1.091598 |
| C21 | H34 | 1.088988 |
| C23 | H37 | 1.090993 |
| C23 | H38 | 1.090593 |
| C23 | H36 | 1.089758 |
| C24 | C26 | 1.385330 |
| C25 | C26 | 1.390057 |
| C26 | H39 | 1.080307 |
| C27 | H42 | 1.090445 |
| C27 | H40 | 1.089945 |
| C27 | H41 | 1.086817 |
| C28 | H44 | 1.090352 |
| C28 | H45 | 1.090173 |
| C28 | H43 | 1.086937 |
Solvation input
| CPCM Dielectric | -0.03600792Eh |
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 | -1797.80056268 | Eh |
| Nuclear Repulsion | 3149.79527370 | Eh |
| Electronic Energy | -4947.59583638 | Eh |
| One Electron Energy | -8728.65143409 | Eh |
| Two Electron Energy | 3781.05559771 | Eh |
| Potential Energy | -3589.16817383 | Eh |
| Kinetic Energy | 1791.36761116 | Eh |
| Virial Ratio | 2.00359108 | |
| Dispersion correction | -0.027858038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.96724 | 8.05957 | -1.90766 |
| y | 14.90724 | -12.58437 | 2.32286 |
| z | -2.17593 | 1.39026 | -0.78567 |
| μ [Debye] | 7.89683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80056268 | Eh |
| Final Single Point Energy | -1797.82842072 | |
| CPCM Dielectric | -0.03600792 | Eh |
| Nuclear Repulsion | 3149.7952737 | Eh |
| Dispersion correction | -0.027858038 | Eh |
Report data
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