GENERAL INFO
| Title: | pyrazosulfuron_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426494 |
| 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 | 1.767738 |
| S1 | N10 | 1.655758 |
| S1 | O3 | 1.443087 |
| S1 | O2 | 1.442925 |
| O4 | C21 | 1.437961 |
| O4 | C19 | 1.321720 |
| O5 | C19 | 1.206255 |
| O6 | C20 | 1.212157 |
| O7 | C27 | 1.425761 |
| O7 | C24 | 1.318688 |
| O8 | C28 | 1.424693 |
| O8 | C25 | 1.320193 |
| N9 | C18 | 1.452243 |
| N9 | C15 | 1.344841 |
| N9 | N11 | 1.325020 |
| N10 | C20 | 1.372985 |
| N10 | H30 | 1.030284 |
| N11 | C17 | 1.315167 |
| N12 | C22 | 1.380146 |
| N12 | C20 | 1.371747 |
| N12 | H46 | 1.011782 |
| N13 | C24 | 1.329642 |
| N13 | C22 | 1.320841 |
| N14 | C25 | 1.325235 |
| N14 | C22 | 1.319318 |
| C15 | C16 | 1.389260 |
| C16 | C19 | 1.464669 |
| C16 | C17 | 1.399741 |
| C17 | H29 | 1.078359 |
| C18 | H33 | 1.086038 |
| C18 | H32 | 1.085702 |
| C18 | H31 | 1.084563 |
| C21 | C23 | 1.506626 |
| C21 | H35 | 1.091897 |
| C21 | H34 | 1.091858 |
| C23 | H37 | 1.090319 |
| C23 | H36 | 1.090245 |
| C23 | H38 | 1.090061 |
| C24 | C26 | 1.385260 |
| C25 | C26 | 1.389772 |
| C26 | H39 | 1.080208 |
| C27 | H41 | 1.090487 |
| C27 | H42 | 1.089783 |
| C27 | H40 | 1.086844 |
| C28 | H45 | 1.090143 |
| C28 | H43 | 1.090046 |
| C28 | H44 | 1.086909 |
Solvation input
| CPCM Dielectric | -0.03585444Eh |
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 | -1797.80295150 | Eh |
| Nuclear Repulsion | 3101.74543374 | Eh |
| Electronic Energy | -4899.54838524 | Eh |
| One Electron Energy | -8632.57719773 | Eh |
| Two Electron Energy | 3733.02881250 | Eh |
| Potential Energy | -3589.17923909 | Eh |
| Kinetic Energy | 1791.37628760 | Eh |
| Virial Ratio | 2.00358756 | |
| Dispersion correction | -0.025696829 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.54577 | 4.63984 | -1.90593 |
| y | 16.14372 | -14.29166 | 1.85206 |
| z | -7.14885 | 5.70739 | -1.44146 |
| μ [Debye] | 7.68469 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8029515 | Eh |
| Final Single Point Energy | -1797.82864833 | |
| CPCM Dielectric | -0.03585444 | Eh |
| Nuclear Repulsion | 3101.74543374 | Eh |
| Dispersion correction | -0.025696829 | Eh |
Report data
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