GENERAL INFO
| Title: | pyrazosulfuron_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426497 |
| 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 | 1.767271 |
| S1 | N10 | 1.656500 |
| S1 | O2 | 1.443402 |
| S1 | O3 | 1.442796 |
| O4 | C21 | 1.437862 |
| O4 | C19 | 1.321849 |
| O5 | C19 | 1.206174 |
| O6 | C20 | 1.212159 |
| O7 | C27 | 1.425145 |
| O7 | C24 | 1.318817 |
| O8 | C28 | 1.424896 |
| O8 | C25 | 1.320081 |
| N9 | C18 | 1.452671 |
| N9 | C15 | 1.344919 |
| N9 | N11 | 1.324935 |
| N10 | C20 | 1.373059 |
| N10 | H30 | 1.029990 |
| N11 | C17 | 1.315281 |
| N12 | C22 | 1.380310 |
| N12 | C20 | 1.371475 |
| N12 | H46 | 1.011756 |
| N13 | C24 | 1.329650 |
| N13 | C22 | 1.320623 |
| N14 | C25 | 1.325152 |
| N14 | C22 | 1.319408 |
| C15 | C16 | 1.389123 |
| C16 | C19 | 1.465037 |
| C16 | C17 | 1.399634 |
| C17 | H29 | 1.078368 |
| C18 | H32 | 1.085933 |
| C18 | H31 | 1.085592 |
| C18 | H33 | 1.084747 |
| C21 | C23 | 1.506180 |
| C21 | H35 | 1.091997 |
| C21 | H34 | 1.091727 |
| C23 | H37 | 1.090325 |
| C23 | H36 | 1.090239 |
| C23 | H38 | 1.090101 |
| C24 | C26 | 1.385245 |
| C25 | C26 | 1.390060 |
| C26 | H39 | 1.080224 |
| C27 | H41 | 1.090619 |
| C27 | H42 | 1.089818 |
| C27 | H40 | 1.086844 |
| C28 | H43 | 1.090173 |
| C28 | H44 | 1.090153 |
| C28 | H45 | 1.086964 |
Solvation input
| CPCM Dielectric | -0.03550665Eh |
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 | -1797.80276706 | Eh |
| Nuclear Repulsion | 3100.54146259 | Eh |
| Electronic Energy | -4898.34422965 | Eh |
| One Electron Energy | -8630.21319960 | Eh |
| Two Electron Energy | 3731.86896995 | Eh |
| Potential Energy | -3589.17732918 | Eh |
| Kinetic Energy | 1791.37456212 | Eh |
| Virial Ratio | 2.00358842 | |
| Dispersion correction | -0.025646008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.42289 | 4.50404 | -1.91885 |
| y | 15.88902 | -14.12896 | 1.76007 |
| z | -7.62948 | 6.11224 | -1.51724 |
| μ [Debye] | 7.66000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80276706 | Eh |
| Final Single Point Energy | -1797.82841306 | |
| CPCM Dielectric | -0.03550665 | Eh |
| Nuclear Repulsion | 3100.54146259 | Eh |
| Dispersion correction | -0.025646008 | Eh |
Report data
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