GENERAL INFO
| Title: | pyrazosulfuron_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426510 |
| 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 | 1.766058 |
| S1 | N10 | 1.653223 |
| S1 | O3 | 1.444064 |
| S1 | O2 | 1.443451 |
| O4 | C21 | 1.438745 |
| O4 | C19 | 1.320920 |
| O5 | C19 | 1.206677 |
| O6 | C20 | 1.212260 |
| O7 | C27 | 1.426415 |
| O7 | C24 | 1.319048 |
| O8 | C28 | 1.424960 |
| O8 | C25 | 1.320303 |
| N9 | C18 | 1.452540 |
| N9 | C15 | 1.345389 |
| N9 | N11 | 1.324904 |
| N10 | C20 | 1.372196 |
| N10 | H30 | 1.029989 |
| N11 | C17 | 1.315432 |
| N12 | C22 | 1.380132 |
| N12 | C20 | 1.371821 |
| N12 | H46 | 1.012140 |
| N13 | C24 | 1.330119 |
| N13 | C22 | 1.321197 |
| N14 | C25 | 1.325894 |
| N14 | C22 | 1.319526 |
| C15 | C16 | 1.388904 |
| C16 | C19 | 1.464504 |
| C16 | C17 | 1.399512 |
| C17 | H29 | 1.078482 |
| C18 | H31 | 1.086477 |
| C18 | H32 | 1.085569 |
| C18 | H33 | 1.084676 |
| C21 | C23 | 1.506930 |
| C21 | H35 | 1.092116 |
| C21 | H34 | 1.092035 |
| C23 | H37 | 1.090666 |
| C23 | H38 | 1.090553 |
| C23 | H36 | 1.090138 |
| C24 | C26 | 1.385439 |
| C25 | C26 | 1.389993 |
| C26 | H39 | 1.080761 |
| C27 | H40 | 1.090856 |
| C27 | H42 | 1.089889 |
| C27 | H41 | 1.087014 |
| C28 | H45 | 1.090428 |
| C28 | H44 | 1.090355 |
| C28 | H43 | 1.087099 |
Solvation input
| CPCM Dielectric | -0.03555204Eh |
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 | -1797.80405698 | Eh |
| Nuclear Repulsion | 3081.28041598 | Eh |
| Electronic Energy | -4879.08447296 | Eh |
| One Electron Energy | -8591.79289243 | Eh |
| Two Electron Energy | 3712.70841947 | Eh |
| Potential Energy | -3589.16077532 | Eh |
| Kinetic Energy | 1791.35671834 | Eh |
| Virial Ratio | 2.00359914 | |
| Dispersion correction | -0.025279070 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.63335 | 3.75415 | -1.87920 |
| y | 13.45458 | -12.17085 | 1.28373 |
| z | 10.82279 | -9.04537 | 1.77742 |
| μ [Debye] | 7.33986 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80405698 | Eh |
| Final Single Point Energy | -1797.82933605 | |
| CPCM Dielectric | -0.03555204 | Eh |
| Nuclear Repulsion | 3081.28041598 | Eh |
| Dispersion correction | -0.025279070 | Eh |
Report data
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