GENERAL INFO
| Title: | pyrazosulfuron_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426498 |
| 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 | 1.766762 |
| S1 | N10 | 1.654824 |
| S1 | O3 | 1.443271 |
| S1 | O2 | 1.442981 |
| O4 | C21 | 1.437974 |
| O4 | C19 | 1.321453 |
| O5 | C19 | 1.206301 |
| O6 | C20 | 1.212096 |
| O7 | C27 | 1.426043 |
| O7 | C24 | 1.318827 |
| O8 | C28 | 1.424865 |
| O8 | C25 | 1.320143 |
| N9 | C18 | 1.452410 |
| N9 | C15 | 1.345023 |
| N9 | N11 | 1.324999 |
| N10 | C20 | 1.372400 |
| N10 | H30 | 1.029501 |
| N11 | C17 | 1.315200 |
| N12 | C22 | 1.379527 |
| N12 | C20 | 1.371499 |
| N12 | H46 | 1.011702 |
| N13 | C24 | 1.329802 |
| N13 | C22 | 1.321132 |
| N14 | C25 | 1.325163 |
| N14 | C22 | 1.319457 |
| C15 | C16 | 1.389109 |
| C16 | C19 | 1.464564 |
| C16 | C17 | 1.399588 |
| C17 | H29 | 1.078394 |
| C18 | H31 | 1.085978 |
| C18 | H33 | 1.085696 |
| C18 | H32 | 1.084598 |
| C21 | C23 | 1.506481 |
| C21 | H34 | 1.091877 |
| C21 | H35 | 1.091483 |
| C23 | H38 | 1.090149 |
| C23 | H36 | 1.090139 |
| C23 | H37 | 1.090016 |
| C24 | C26 | 1.385313 |
| C25 | C26 | 1.389793 |
| C26 | H39 | 1.080232 |
| C27 | H41 | 1.090614 |
| C27 | H42 | 1.089560 |
| C27 | H40 | 1.086873 |
| C28 | H43 | 1.090165 |
| C28 | H44 | 1.090147 |
| C28 | H45 | 1.086906 |
Solvation input
| CPCM Dielectric | -0.03568008Eh |
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 | -1797.80339869 | Eh |
| Nuclear Repulsion | 3085.61718102 | Eh |
| Electronic Energy | -4883.42057970 | Eh |
| One Electron Energy | -8600.37444433 | Eh |
| Two Electron Energy | 3716.95386463 | Eh |
| Potential Energy | -3589.17928504 | Eh |
| Kinetic Energy | 1791.37588635 | Eh |
| Virial Ratio | 2.00358803 | |
| Dispersion correction | -0.025304339 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.81583 | 3.98020 | -1.83563 |
| y | 15.36167 | -13.68882 | 1.67285 |
| z | -8.29713 | 6.72450 | -1.57263 |
| μ [Debye] | 7.47181 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80339869 | Eh |
| Final Single Point Energy | -1797.82870302 | |
| CPCM Dielectric | -0.03568008 | Eh |
| Nuclear Repulsion | 3085.61718102 | Eh |
| Dispersion correction | -0.025304339 | Eh |
Report data
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