GENERAL INFO
| Title: | pyrazosulfuron_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426549 |
| 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 | 1.767722 |
| S1 | N10 | 1.654467 |
| S1 | O3 | 1.443340 |
| S1 | O2 | 1.443114 |
| O4 | C21 | 1.438428 |
| O4 | C19 | 1.322546 |
| O5 | C19 | 1.206193 |
| O6 | C20 | 1.211744 |
| O7 | C27 | 1.426070 |
| O7 | C24 | 1.318447 |
| O8 | C28 | 1.424966 |
| O8 | C25 | 1.319635 |
| N9 | C18 | 1.452500 |
| N9 | C15 | 1.344701 |
| N9 | N11 | 1.325105 |
| N10 | C20 | 1.373348 |
| N10 | H30 | 1.030654 |
| N11 | C17 | 1.315105 |
| N12 | C22 | 1.380024 |
| N12 | C20 | 1.372357 |
| N12 | H46 | 1.012110 |
| N13 | C24 | 1.330019 |
| N13 | C22 | 1.321365 |
| N14 | C25 | 1.325610 |
| N14 | C22 | 1.319223 |
| C15 | C16 | 1.389591 |
| C16 | C19 | 1.465302 |
| C16 | C17 | 1.399938 |
| C17 | H29 | 1.078392 |
| C18 | H32 | 1.085978 |
| C18 | H33 | 1.085787 |
| C18 | H31 | 1.084584 |
| C21 | C23 | 1.511074 |
| C21 | H35 | 1.090976 |
| C21 | H34 | 1.088459 |
| C23 | H37 | 1.090706 |
| C23 | H38 | 1.090316 |
| C23 | H36 | 1.088777 |
| C24 | C26 | 1.385321 |
| C25 | C26 | 1.390104 |
| C26 | H39 | 1.080201 |
| C27 | H41 | 1.090656 |
| C27 | H42 | 1.089758 |
| C27 | H40 | 1.086806 |
| C28 | H45 | 1.090182 |
| C28 | H43 | 1.090099 |
| C28 | H44 | 1.086909 |
Solvation input
| CPCM Dielectric | -0.03583176Eh |
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 | -1797.80107851 | Eh |
| Nuclear Repulsion | 3139.66942316 | Eh |
| Electronic Energy | -4937.47050167 | Eh |
| One Electron Energy | -8708.42413647 | Eh |
| Two Electron Energy | 3770.95363480 | Eh |
| Potential Energy | -3589.17386545 | Eh |
| Kinetic Energy | 1791.37278694 | Eh |
| Virial Ratio | 2.00358847 | |
| Dispersion correction | -0.027396778 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.91555 | 7.99103 | -1.92452 |
| y | 14.56374 | -12.38545 | 2.17829 |
| z | -3.33596 | 2.33100 | -1.00496 |
| μ [Debye] | 7.81729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80107851 | Eh |
| Final Single Point Energy | -1797.82847529 | |
| CPCM Dielectric | -0.03583176 | Eh |
| Nuclear Repulsion | 3139.66942316 | Eh |
| Dispersion correction | -0.027396778 | Eh |
Report data
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