GENERAL INFO
| Title: | pyrazosulfuron_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426487 |
| 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 | 1.768900 |
| S1 | N10 | 1.655901 |
| S1 | O3 | 1.443152 |
| S1 | O2 | 1.443045 |
| O4 | C21 | 1.438508 |
| O4 | C19 | 1.320985 |
| O5 | C19 | 1.206366 |
| O6 | C20 | 1.211761 |
| O7 | C27 | 1.425985 |
| O7 | C24 | 1.318362 |
| O8 | C28 | 1.424844 |
| O8 | C25 | 1.319902 |
| N9 | C18 | 1.452399 |
| N9 | C15 | 1.344665 |
| N9 | N11 | 1.325150 |
| N10 | C20 | 1.374728 |
| N10 | H30 | 1.030486 |
| N11 | C17 | 1.315148 |
| N12 | C22 | 1.380592 |
| N12 | C20 | 1.371808 |
| N12 | H46 | 1.011988 |
| N13 | C24 | 1.329892 |
| N13 | C22 | 1.320951 |
| N14 | C25 | 1.325541 |
| N14 | C22 | 1.319152 |
| C15 | C16 | 1.389361 |
| C16 | C19 | 1.464482 |
| C16 | C17 | 1.399623 |
| C17 | H29 | 1.078414 |
| C18 | H31 | 1.086088 |
| C18 | H33 | 1.085766 |
| C18 | H32 | 1.084622 |
| C21 | C23 | 1.506364 |
| C21 | H34 | 1.092510 |
| C21 | H35 | 1.092058 |
| C23 | H38 | 1.090497 |
| C23 | H36 | 1.090482 |
| C23 | H37 | 1.090242 |
| C24 | C26 | 1.385490 |
| C25 | C26 | 1.389767 |
| C26 | H39 | 1.080387 |
| C27 | H41 | 1.090667 |
| C27 | H40 | 1.089448 |
| C27 | H42 | 1.086846 |
| C28 | H45 | 1.090461 |
| C28 | H44 | 1.090279 |
| C28 | H43 | 1.087006 |
Solvation input
| CPCM Dielectric | -0.03664015Eh |
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 | -1797.80159439 | Eh |
| Nuclear Repulsion | 3126.78945425 | Eh |
| Electronic Energy | -4924.59104864 | Eh |
| One Electron Energy | -8682.54926467 | Eh |
| Two Electron Energy | 3757.95821603 | Eh |
| Potential Energy | -3589.17541554 | Eh |
| Kinetic Energy | 1791.37382115 | Eh |
| Virial Ratio | 2.00358818 | |
| Dispersion correction | -0.026478834 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.73716 | 6.61123 | -2.12593 |
| y | 12.05680 | -10.77368 | 1.28312 |
| z | 12.35651 | -10.42378 | 1.93273 |
| μ [Debye] | 7.99816 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80159439 | Eh |
| Final Single Point Energy | -1797.82807323 | |
| CPCM Dielectric | -0.03664015 | Eh |
| Nuclear Repulsion | 3126.78945425 | Eh |
| Dispersion correction | -0.026478834 | Eh |
Report data
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