GENERAL INFO
| Title: | pyrazosulfuron_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426518 |
| 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 | 1.764812 |
| S1 | N10 | 1.652724 |
| S1 | O3 | 1.444157 |
| S1 | O2 | 1.443116 |
| O4 | C21 | 1.438522 |
| O4 | C19 | 1.320791 |
| O5 | C19 | 1.206655 |
| O6 | C20 | 1.212284 |
| O7 | C27 | 1.426211 |
| O7 | C24 | 1.318929 |
| O8 | C28 | 1.424895 |
| O8 | C25 | 1.320162 |
| N9 | C18 | 1.452139 |
| N9 | C15 | 1.345500 |
| N9 | N11 | 1.324511 |
| N10 | C20 | 1.370709 |
| N10 | H30 | 1.030328 |
| N11 | C17 | 1.315793 |
| N12 | C22 | 1.379843 |
| N12 | C20 | 1.371854 |
| N12 | H46 | 1.011905 |
| N13 | C24 | 1.329946 |
| N13 | C22 | 1.321480 |
| N14 | C25 | 1.325622 |
| N14 | C22 | 1.319420 |
| C15 | C16 | 1.388091 |
| C16 | C19 | 1.464645 |
| C16 | C17 | 1.399291 |
| C17 | H29 | 1.078485 |
| C18 | H31 | 1.086574 |
| C18 | H32 | 1.084962 |
| C18 | H33 | 1.084628 |
| C21 | C23 | 1.506869 |
| C21 | H34 | 1.092042 |
| C21 | H35 | 1.091828 |
| C23 | H37 | 1.090431 |
| C23 | H38 | 1.090367 |
| C23 | H36 | 1.090088 |
| C24 | C26 | 1.385143 |
| C25 | C26 | 1.389944 |
| C26 | H39 | 1.080310 |
| C27 | H41 | 1.090496 |
| C27 | H40 | 1.089302 |
| C27 | H42 | 1.086873 |
| C28 | H45 | 1.090160 |
| C28 | H44 | 1.090155 |
| C28 | H43 | 1.086921 |
Solvation input
| CPCM Dielectric | -0.03539726Eh |
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 | -1797.80468261 | Eh |
| Nuclear Repulsion | 3066.59059124 | Eh |
| Electronic Energy | -4864.39527384 | Eh |
| One Electron Energy | -8562.47651294 | Eh |
| Two Electron Energy | 3698.08123910 | Eh |
| Potential Energy | -3589.17532641 | Eh |
| Kinetic Energy | 1791.37064381 | Eh |
| Virial Ratio | 2.00359168 | |
| Dispersion correction | -0.025023071 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.42112 | 2.64184 | -1.77928 |
| y | 13.68243 | -12.42582 | 1.25662 |
| z | 9.84904 | -8.16555 | 1.68349 |
| μ [Debye] | 6.99760 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80468261 | Eh |
| Final Single Point Energy | -1797.82970568 | |
| CPCM Dielectric | -0.03539726 | Eh |
| Nuclear Repulsion | 3066.59059124 | Eh |
| Dispersion correction | -0.025023071 | Eh |
Report data
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