GENERAL INFO
| Title: | pyrazosulfuron_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426523 |
| 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 | 1.764159 |
| S1 | N10 | 1.652145 |
| S1 | O2 | 1.444055 |
| S1 | O3 | 1.443312 |
| O4 | C21 | 1.438706 |
| O4 | C19 | 1.321827 |
| O5 | C19 | 1.206003 |
| O6 | C20 | 1.212407 |
| O7 | C27 | 1.426101 |
| O7 | C24 | 1.318861 |
| O8 | C28 | 1.424820 |
| O8 | C25 | 1.320097 |
| N9 | C18 | 1.452621 |
| N9 | C15 | 1.345486 |
| N9 | N11 | 1.324237 |
| N10 | C20 | 1.370119 |
| N10 | H30 | 1.030155 |
| N11 | C17 | 1.316085 |
| N12 | C22 | 1.379368 |
| N12 | C20 | 1.372266 |
| N12 | H46 | 1.011770 |
| N13 | C24 | 1.329695 |
| N13 | C22 | 1.321397 |
| N14 | C25 | 1.325133 |
| N14 | C22 | 1.319390 |
| C15 | C16 | 1.387806 |
| C16 | C19 | 1.465526 |
| C16 | C17 | 1.399047 |
| C17 | H29 | 1.078387 |
| C18 | H33 | 1.086299 |
| C18 | H32 | 1.084998 |
| C18 | H31 | 1.084599 |
| C21 | C23 | 1.510470 |
| C21 | H34 | 1.091101 |
| C21 | H35 | 1.088563 |
| C23 | H36 | 1.090732 |
| C23 | H38 | 1.090348 |
| C23 | H37 | 1.089221 |
| C24 | C26 | 1.385087 |
| C25 | C26 | 1.390008 |
| C26 | H39 | 1.080154 |
| C27 | H40 | 1.090543 |
| C27 | H41 | 1.089574 |
| C27 | H42 | 1.086852 |
| C28 | H44 | 1.090073 |
| C28 | H45 | 1.090000 |
| C28 | H43 | 1.086866 |
Solvation input
| CPCM Dielectric | -0.03435479Eh |
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 | -1797.80326930 | Eh |
| Nuclear Repulsion | 3081.83255943 | Eh |
| Electronic Energy | -4879.63582873 | Eh |
| One Electron Energy | -8592.97586401 | Eh |
| Two Electron Energy | 3713.34003528 | Eh |
| Potential Energy | -3589.18455149 | Eh |
| Kinetic Energy | 1791.38128219 | Eh |
| Virial Ratio | 2.00358494 | |
| Dispersion correction | -0.025567228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.82544 | 3.14468 | -1.68076 |
| y | 13.06776 | -11.89424 | 1.17352 |
| z | -6.52567 | 4.77993 | -1.74574 |
| μ [Debye] | 6.84386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8032693 | Eh |
| Final Single Point Energy | -1797.82883653 | |
| CPCM Dielectric | -0.03435479 | Eh |
| Nuclear Repulsion | 3081.83255943 | Eh |
| Dispersion correction | -0.025567228 | Eh |
Report data
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