GENERAL INFO
| Title: | pyrazosulfuron_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426495 |
| 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 | 1.766274 |
| S1 | N10 | 1.654816 |
| S1 | O2 | 1.443869 |
| S1 | O3 | 1.443613 |
| O4 | C21 | 1.438419 |
| O4 | C19 | 1.321493 |
| O5 | C19 | 1.206406 |
| O6 | C20 | 1.212057 |
| O7 | C27 | 1.425970 |
| O7 | C24 | 1.318928 |
| O8 | C28 | 1.425219 |
| O8 | C25 | 1.319843 |
| N9 | C18 | 1.452976 |
| N9 | C15 | 1.344706 |
| N9 | N11 | 1.324939 |
| N10 | C20 | 1.373209 |
| N10 | H30 | 1.030495 |
| N11 | C17 | 1.315263 |
| N12 | C22 | 1.379708 |
| N12 | C20 | 1.371623 |
| N12 | H46 | 1.011960 |
| N13 | C24 | 1.329280 |
| N13 | C22 | 1.320791 |
| N14 | C25 | 1.325030 |
| N14 | C22 | 1.319073 |
| C15 | C16 | 1.389201 |
| C16 | C19 | 1.465092 |
| C16 | C17 | 1.399766 |
| C17 | H29 | 1.078281 |
| C18 | H31 | 1.085735 |
| C18 | H32 | 1.085658 |
| C18 | H33 | 1.084564 |
| C21 | C23 | 1.505967 |
| C21 | H35 | 1.091646 |
| C21 | H34 | 1.091548 |
| C23 | H37 | 1.090018 |
| C23 | H36 | 1.089978 |
| C23 | H38 | 1.089896 |
| C24 | C26 | 1.385101 |
| C25 | C26 | 1.390044 |
| C26 | H39 | 1.079981 |
| C27 | H42 | 1.090451 |
| C27 | H40 | 1.089816 |
| C27 | H41 | 1.086828 |
| C28 | H45 | 1.090060 |
| C28 | H44 | 1.089928 |
| C28 | H43 | 1.086735 |
Solvation input
| CPCM Dielectric | -0.03572734Eh |
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 | -1797.80282584 | Eh |
| Nuclear Repulsion | 3102.17986288 | Eh |
| Electronic Energy | -4899.98268871 | Eh |
| One Electron Energy | -8633.48432270 | Eh |
| Two Electron Energy | 3733.50163399 | Eh |
| Potential Energy | -3589.18425498 | Eh |
| Kinetic Energy | 1791.38142915 | Eh |
| Virial Ratio | 2.00358461 | |
| Dispersion correction | -0.025707359 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.55805 | 4.61668 | -1.94137 |
| y | 15.88738 | -14.11405 | 1.77334 |
| z | -7.42916 | 5.93011 | -1.49904 |
| μ [Debye] | 7.69319 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80282584 | Eh |
| Final Single Point Energy | -1797.82853319 | |
| CPCM Dielectric | -0.03572734 | Eh |
| Nuclear Repulsion | 3102.17986288 | Eh |
| Dispersion correction | -0.025707359 | Eh |
Report data
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