GENERAL INFO
| Title: | pyrazosulfuron_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426492 |
| 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 | 1.767714 |
| S1 | N10 | 1.655792 |
| S1 | O3 | 1.443292 |
| S1 | O2 | 1.442850 |
| O4 | C21 | 1.438409 |
| O4 | C19 | 1.321659 |
| O5 | C19 | 1.206283 |
| O6 | C20 | 1.212241 |
| O7 | C27 | 1.425779 |
| O7 | C24 | 1.318665 |
| O8 | C28 | 1.424950 |
| O8 | C25 | 1.320195 |
| N9 | C18 | 1.452057 |
| N9 | C15 | 1.344923 |
| N9 | N11 | 1.325023 |
| N10 | C20 | 1.373569 |
| N10 | H30 | 1.030388 |
| N11 | C17 | 1.315309 |
| N12 | C22 | 1.380520 |
| N12 | C20 | 1.371758 |
| N12 | H46 | 1.011691 |
| N13 | C24 | 1.330105 |
| N13 | C22 | 1.320888 |
| N14 | C25 | 1.325658 |
| N14 | C22 | 1.319440 |
| C15 | C16 | 1.389381 |
| C16 | C19 | 1.464697 |
| C16 | C17 | 1.399732 |
| C17 | H29 | 1.078432 |
| C18 | H31 | 1.086114 |
| C18 | H33 | 1.085918 |
| C18 | H32 | 1.084618 |
| C21 | C23 | 1.507050 |
| C21 | H35 | 1.092379 |
| C21 | H34 | 1.092303 |
| C23 | H37 | 1.090851 |
| C23 | H38 | 1.090837 |
| C23 | H36 | 1.090294 |
| C24 | C26 | 1.385427 |
| C25 | C26 | 1.389894 |
| C26 | H39 | 1.080510 |
| C27 | H42 | 1.090730 |
| C27 | H40 | 1.089998 |
| C27 | H41 | 1.086882 |
| C28 | H44 | 1.090288 |
| C28 | H45 | 1.090214 |
| C28 | H43 | 1.087139 |
Solvation input
| CPCM Dielectric | -0.03593596Eh |
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 | -1797.80259894 | Eh |
| Nuclear Repulsion | 3106.55253392 | Eh |
| Electronic Energy | -4904.35513286 | Eh |
| One Electron Energy | -8642.19506295 | Eh |
| Two Electron Energy | 3737.83993009 | Eh |
| Potential Energy | -3589.16518756 | Eh |
| Kinetic Energy | 1791.36258862 | Eh |
| Virial Ratio | 2.00359503 | |
| Dispersion correction | -0.025818974 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.85035 | 4.90573 | -1.94463 |
| y | 16.17672 | -14.30356 | 1.87316 |
| z | -7.00370 | 5.57799 | -1.42571 |
| μ [Debye] | 7.76100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80259894 | Eh |
| Final Single Point Energy | -1797.82841791 | |
| CPCM Dielectric | -0.03593596 | Eh |
| Nuclear Repulsion | 3106.55253392 | Eh |
| Dispersion correction | -0.025818974 | Eh |
Report data
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