GENERAL INFO
| Title: | pyrazosulfuron_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426485 |
| 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 | 1.767788 |
| S1 | N10 | 1.655375 |
| S1 | O3 | 1.443283 |
| S1 | O2 | 1.443075 |
| O4 | C21 | 1.438261 |
| O4 | C19 | 1.322474 |
| O5 | C19 | 1.206006 |
| O6 | C20 | 1.211685 |
| O7 | C27 | 1.425935 |
| O7 | C24 | 1.318435 |
| O8 | C28 | 1.425024 |
| O8 | C25 | 1.319600 |
| N9 | C18 | 1.452697 |
| N9 | C15 | 1.344698 |
| N9 | N11 | 1.325108 |
| N10 | C20 | 1.373926 |
| N10 | H30 | 1.030232 |
| N11 | C17 | 1.315040 |
| N12 | C22 | 1.380278 |
| N12 | C20 | 1.372337 |
| N12 | H46 | 1.011947 |
| N13 | C24 | 1.329976 |
| N13 | C22 | 1.321231 |
| N14 | C25 | 1.325646 |
| N14 | C22 | 1.319253 |
| C15 | C16 | 1.389581 |
| C16 | C19 | 1.465270 |
| C16 | C17 | 1.399846 |
| C17 | H29 | 1.078317 |
| C18 | H31 | 1.085894 |
| C18 | H32 | 1.085868 |
| C18 | H33 | 1.084569 |
| C21 | C23 | 1.510546 |
| C21 | H35 | 1.090708 |
| C21 | H34 | 1.088449 |
| C23 | H37 | 1.090598 |
| C23 | H38 | 1.090134 |
| C23 | H36 | 1.088800 |
| C24 | C26 | 1.385338 |
| C25 | C26 | 1.390005 |
| C26 | H39 | 1.080217 |
| C27 | H42 | 1.090535 |
| C27 | H40 | 1.089795 |
| C27 | H41 | 1.086821 |
| C28 | H44 | 1.090178 |
| C28 | H45 | 1.089995 |
| C28 | H43 | 1.086837 |
Solvation input
| CPCM Dielectric | -0.03597183Eh |
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 | -1797.80083078 | Eh |
| Nuclear Repulsion | 3146.05812747 | Eh |
| Electronic Energy | -4943.85895824 | Eh |
| One Electron Energy | -8721.17407370 | Eh |
| Two Electron Energy | 3777.31511546 | Eh |
| Potential Energy | -3589.17619590 | Eh |
| Kinetic Energy | 1791.37536513 | Eh |
| Virial Ratio | 2.00358689 | |
| Dispersion correction | -0.027679373 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.21173 | 8.23330 | -1.97843 |
| y | 13.97405 | -11.93347 | 2.04058 |
| z | -5.11242 | 3.86390 | -1.24853 |
| μ [Debye] | 7.89062 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80083078 | Eh |
| Final Single Point Energy | -1797.82851015 | |
| CPCM Dielectric | -0.03597183 | Eh |
| Nuclear Repulsion | 3146.05812747 | Eh |
| Dispersion correction | -0.027679373 | Eh |
Report data
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