GENERAL INFO
| Title: | pyrazosulfuron_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426513 |
| 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 | 1.764183 |
| S1 | N10 | 1.652314 |
| S1 | O3 | 1.444167 |
| S1 | O2 | 1.443476 |
| O4 | C21 | 1.438577 |
| O4 | C19 | 1.320607 |
| O5 | C19 | 1.206578 |
| O6 | C20 | 1.212256 |
| O7 | C27 | 1.426327 |
| O7 | C24 | 1.318805 |
| O8 | C28 | 1.424941 |
| O8 | C25 | 1.320039 |
| N9 | C18 | 1.452395 |
| N9 | C15 | 1.345317 |
| N9 | N11 | 1.324482 |
| N10 | C20 | 1.370546 |
| N10 | H30 | 1.029710 |
| N11 | C17 | 1.315823 |
| N12 | C22 | 1.379539 |
| N12 | C20 | 1.371157 |
| N12 | H46 | 1.011828 |
| N13 | C24 | 1.329928 |
| N13 | C22 | 1.321483 |
| N14 | C25 | 1.325323 |
| N14 | C22 | 1.319260 |
| C15 | C16 | 1.387999 |
| C16 | C19 | 1.464834 |
| C16 | C17 | 1.399186 |
| C17 | H29 | 1.078438 |
| C18 | H31 | 1.086482 |
| C18 | H32 | 1.085036 |
| C18 | H33 | 1.084669 |
| C21 | C23 | 1.506455 |
| C21 | H34 | 1.091970 |
| C21 | H35 | 1.091718 |
| C23 | H38 | 1.090293 |
| C23 | H36 | 1.090293 |
| C23 | H37 | 1.090080 |
| C24 | C26 | 1.385221 |
| C25 | C26 | 1.389846 |
| C26 | H39 | 1.080249 |
| C27 | H42 | 1.090650 |
| C27 | H41 | 1.089493 |
| C27 | H40 | 1.086852 |
| C28 | H44 | 1.090186 |
| C28 | H43 | 1.090081 |
| C28 | H45 | 1.086885 |
Solvation input
| CPCM Dielectric | -0.03509282Eh |
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 | -1797.80449253 | Eh |
| Nuclear Repulsion | 3063.55351192 | Eh |
| Electronic Energy | -4861.35800445 | Eh |
| One Electron Energy | -8556.39834119 | Eh |
| Two Electron Energy | 3695.04033673 | Eh |
| Potential Energy | -3589.18337348 | Eh |
| Kinetic Energy | 1791.37888095 | Eh |
| Virial Ratio | 2.00358696 | |
| Dispersion correction | -0.024961538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.19949 | 2.44278 | -1.75671 |
| y | 13.75262 | -12.48929 | 1.26333 |
| z | 9.57682 | -7.91307 | 1.66375 |
| μ [Debye] | 6.93780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80449253 | Eh |
| Final Single Point Energy | -1797.82945407 | |
| CPCM Dielectric | -0.03509282 | Eh |
| Nuclear Repulsion | 3063.55351192 | Eh |
| Dispersion correction | -0.024961538 | Eh |
Report data
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