GENERAL INFO
| Title: | pyrazosulfuron_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426531 |
| 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 | 1.765684 |
| S1 | N10 | 1.653984 |
| S1 | O3 | 1.444026 |
| S1 | O2 | 1.443875 |
| O4 | C21 | 1.439437 |
| O4 | C19 | 1.322792 |
| O5 | C19 | 1.205563 |
| O6 | C20 | 1.211845 |
| O7 | C27 | 1.426057 |
| O7 | C24 | 1.318929 |
| O8 | C28 | 1.425185 |
| O8 | C25 | 1.319914 |
| N9 | C18 | 1.453637 |
| N9 | C15 | 1.345221 |
| N9 | N11 | 1.324905 |
| N10 | C20 | 1.373604 |
| N10 | H30 | 1.030696 |
| N11 | C17 | 1.315521 |
| N12 | C22 | 1.380619 |
| N12 | C20 | 1.372059 |
| N12 | H46 | 1.011900 |
| N13 | C24 | 1.329544 |
| N13 | C22 | 1.320887 |
| N14 | C25 | 1.325415 |
| N14 | C22 | 1.319151 |
| C15 | C16 | 1.389235 |
| C16 | C19 | 1.465849 |
| C16 | C17 | 1.399628 |
| C17 | H29 | 1.078329 |
| C18 | H31 | 1.086239 |
| C18 | H32 | 1.085234 |
| C18 | H33 | 1.084630 |
| C21 | C23 | 1.509993 |
| C21 | H35 | 1.091212 |
| C21 | H34 | 1.088701 |
| C23 | H37 | 1.090947 |
| C23 | H38 | 1.090345 |
| C23 | H36 | 1.088978 |
| C24 | C26 | 1.385202 |
| C25 | C26 | 1.389851 |
| C26 | H39 | 1.080221 |
| C27 | H40 | 1.090463 |
| C27 | H42 | 1.089688 |
| C27 | H41 | 1.086871 |
| C28 | H43 | 1.090113 |
| C28 | H44 | 1.090031 |
| C28 | H45 | 1.086824 |
Solvation input
| CPCM Dielectric | -0.03431844Eh |
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 | -1797.80130515 | Eh |
| Nuclear Repulsion | 3115.08898003 | Eh |
| Electronic Energy | -4912.89028517 | Eh |
| One Electron Energy | -8659.34507436 | Eh |
| Two Electron Energy | 3746.45478918 | Eh |
| Potential Energy | -3589.17461033 | Eh |
| Kinetic Energy | 1791.37330519 | Eh |
| Virial Ratio | 2.00358831 | |
| Dispersion correction | -0.026222891 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.84209 | 4.80259 | -2.03950 |
| y | 13.21745 | -12.02163 | 1.19582 |
| z | 7.64076 | -5.82244 | 1.81832 |
| μ [Debye] | 7.58114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80130515 | Eh |
| Final Single Point Energy | -1797.82752804 | |
| CPCM Dielectric | -0.03431844 | Eh |
| Nuclear Repulsion | 3115.08898003 | Eh |
| Dispersion correction | -0.026222891 | Eh |
Report data
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