GENERAL INFO
| Title: | pyrazosulfuron_CONF41_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426522 |
| 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 | 1.764958 |
| S1 | N10 | 1.653350 |
| S1 | O2 | 1.443648 |
| S1 | O3 | 1.443645 |
| O4 | C21 | 1.438573 |
| O4 | C19 | 1.322548 |
| O5 | C19 | 1.205717 |
| O6 | C20 | 1.212374 |
| O7 | C27 | 1.426508 |
| O7 | C24 | 1.318778 |
| O8 | C28 | 1.424925 |
| O8 | C25 | 1.320110 |
| N9 | C18 | 1.452514 |
| N9 | C15 | 1.345379 |
| N9 | N11 | 1.324512 |
| N10 | C20 | 1.370638 |
| N10 | H30 | 1.030415 |
| N11 | C17 | 1.315860 |
| N12 | C22 | 1.379321 |
| N12 | C20 | 1.372044 |
| N12 | H46 | 1.011714 |
| N13 | C24 | 1.329756 |
| N13 | C22 | 1.321381 |
| N14 | C25 | 1.325288 |
| N14 | C22 | 1.319325 |
| C15 | C16 | 1.388468 |
| C16 | C19 | 1.465106 |
| C16 | C17 | 1.399234 |
| C17 | H29 | 1.078411 |
| C18 | H33 | 1.086337 |
| C18 | H32 | 1.084945 |
| C18 | H31 | 1.084648 |
| C21 | C23 | 1.510683 |
| C21 | H35 | 1.090963 |
| C21 | H34 | 1.088610 |
| C23 | H36 | 1.090867 |
| C23 | H37 | 1.090343 |
| C23 | H38 | 1.089406 |
| C24 | C26 | 1.385265 |
| C25 | C26 | 1.390012 |
| C26 | H39 | 1.080239 |
| C27 | H41 | 1.090660 |
| C27 | H42 | 1.089433 |
| C27 | H40 | 1.086862 |
| C28 | H44 | 1.090191 |
| C28 | H43 | 1.090105 |
| C28 | H45 | 1.086906 |
Solvation input
| CPCM Dielectric | -0.03450847Eh |
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 | -1797.80283718 | Eh |
| Nuclear Repulsion | 3092.57697496 | Eh |
| Electronic Energy | -4890.37981214 | Eh |
| One Electron Energy | -8614.36625835 | Eh |
| Two Electron Energy | 3723.98644621 | Eh |
| Potential Energy | -3589.17985815 | Eh |
| Kinetic Energy | 1791.37702097 | Eh |
| Virial Ratio | 2.00358708 | |
| Dispersion correction | -0.025694824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.82720 | 6.04554 | -1.78165 |
| y | 12.68992 | -11.19170 | 1.49821 |
| z | -8.64988 | 7.01723 | -1.63266 |
| μ [Debye] | 7.22715 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80283718 | Eh |
| Final Single Point Energy | -1797.828532 | |
| CPCM Dielectric | -0.03450847 | Eh |
| Nuclear Repulsion | 3092.57697496 | Eh |
| Dispersion correction | -0.025694824 | Eh |
Report data
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