GENERAL INFO
| Title: | pyrazosulfuron_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426516 |
| 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 | 1.765683 |
| S1 | N10 | 1.653785 |
| S1 | O2 | 1.443436 |
| S1 | O3 | 1.443241 |
| O4 | C21 | 1.437930 |
| O4 | C19 | 1.321450 |
| O5 | C19 | 1.206488 |
| O6 | C20 | 1.212654 |
| O7 | C27 | 1.424555 |
| O7 | C24 | 1.320015 |
| O8 | C28 | 1.426440 |
| O8 | C25 | 1.318803 |
| N9 | C18 | 1.451677 |
| N9 | C15 | 1.345185 |
| N9 | N11 | 1.324585 |
| N10 | C20 | 1.369928 |
| N10 | H30 | 1.031501 |
| N11 | C17 | 1.315674 |
| N12 | C22 | 1.379593 |
| N12 | C20 | 1.372547 |
| N12 | H46 | 1.011813 |
| N13 | C24 | 1.325467 |
| N13 | C22 | 1.319235 |
| N14 | C25 | 1.329655 |
| N14 | C22 | 1.321318 |
| C15 | C16 | 1.388308 |
| C16 | C19 | 1.464563 |
| C16 | C17 | 1.399452 |
| C17 | H29 | 1.078433 |
| C18 | H33 | 1.086315 |
| C18 | H32 | 1.085137 |
| C18 | H31 | 1.084616 |
| C21 | C23 | 1.506848 |
| C21 | H35 | 1.092061 |
| C21 | H34 | 1.091762 |
| C23 | H36 | 1.090346 |
| C23 | H38 | 1.090338 |
| C23 | H37 | 1.090063 |
| C24 | C26 | 1.390149 |
| C25 | C26 | 1.384935 |
| C26 | H39 | 1.080257 |
| C27 | H40 | 1.090329 |
| C27 | H42 | 1.090121 |
| C27 | H41 | 1.086908 |
| C28 | H43 | 1.090615 |
| C28 | H44 | 1.089682 |
| C28 | H45 | 1.086802 |
Solvation input
| CPCM Dielectric | -0.03549093Eh |
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 | -1797.80440946 | Eh |
| Nuclear Repulsion | 3075.56991290 | Eh |
| Electronic Energy | -4873.37432236 | Eh |
| One Electron Energy | -8580.41469572 | Eh |
| Two Electron Energy | 3707.04037336 | Eh |
| Potential Energy | -3589.18321644 | Eh |
| Kinetic Energy | 1791.37880698 | Eh |
| Virial Ratio | 2.00358696 | |
| Dispersion correction | -0.025199539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.95455 | 1.67028 | -1.28428 |
| y | 17.30587 | -14.91520 | 2.39068 |
| z | 2.10178 | -2.84602 | -0.74424 |
| μ [Debye] | 7.15262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80440946 | Eh |
| Final Single Point Energy | -1797.829609 | |
| CPCM Dielectric | -0.03549093 | Eh |
| Nuclear Repulsion | 3075.5699129 | Eh |
| Dispersion correction | -0.025199539 | Eh |
Report data
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