GENERAL INFO
| Title: | pyrazosulfuron_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426530 |
| 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 | 1.766833 |
| S1 | N10 | 1.654529 |
| S1 | O3 | 1.443300 |
| S1 | O2 | 1.443083 |
| O4 | C21 | 1.438083 |
| O4 | C19 | 1.322965 |
| O5 | C19 | 1.205783 |
| O6 | C20 | 1.212263 |
| O7 | C27 | 1.426328 |
| O7 | C24 | 1.318682 |
| O8 | C28 | 1.424957 |
| O8 | C25 | 1.319997 |
| N9 | C18 | 1.452149 |
| N9 | C15 | 1.345126 |
| N9 | N11 | 1.324787 |
| N10 | C20 | 1.371659 |
| N10 | H30 | 1.030344 |
| N11 | C17 | 1.315458 |
| N12 | C22 | 1.379552 |
| N12 | C20 | 1.371975 |
| N12 | H46 | 1.011847 |
| N13 | C24 | 1.329809 |
| N13 | C22 | 1.321143 |
| N14 | C25 | 1.325435 |
| N14 | C22 | 1.319464 |
| C15 | C16 | 1.389068 |
| C16 | C19 | 1.464579 |
| C16 | C17 | 1.399543 |
| C17 | H29 | 1.078374 |
| C18 | H33 | 1.086223 |
| C18 | H31 | 1.085300 |
| C18 | H32 | 1.084593 |
| C21 | C23 | 1.510870 |
| C21 | H34 | 1.090920 |
| C21 | H35 | 1.088670 |
| C23 | H36 | 1.090828 |
| C23 | H38 | 1.090446 |
| C23 | H37 | 1.089660 |
| C24 | C26 | 1.385362 |
| C25 | C26 | 1.389972 |
| C26 | H39 | 1.080301 |
| C27 | H41 | 1.090659 |
| C27 | H40 | 1.089373 |
| C27 | H42 | 1.086891 |
| C28 | H44 | 1.090224 |
| C28 | H45 | 1.090068 |
| C28 | H43 | 1.086880 |
Solvation input
| CPCM Dielectric | -0.03494058Eh |
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 | -1797.80254509 | Eh |
| Nuclear Repulsion | 3110.56053478 | Eh |
| Electronic Energy | -4908.36307988 | Eh |
| One Electron Energy | -8650.26784086 | Eh |
| Two Electron Energy | 3741.90476099 | Eh |
| Potential Energy | -3589.17985613 | Eh |
| Kinetic Energy | 1791.37731104 | Eh |
| Virial Ratio | 2.00358676 | |
| Dispersion correction | -0.026174464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.53379 | 7.53227 | -2.00153 |
| y | 10.76142 | -9.52337 | 1.23805 |
| z | 10.23954 | -8.44461 | 1.79493 |
| μ [Debye] | 7.52332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80254509 | Eh |
| Final Single Point Energy | -1797.82871956 | |
| CPCM Dielectric | -0.03494058 | Eh |
| Nuclear Repulsion | 3110.56053478 | Eh |
| Dispersion correction | -0.026174464 | Eh |
Report data
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