GENERAL INFO
| Title: | pyrazosulfuron_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426526 |
| 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 | 1.766326 |
| S1 | N10 | 1.653500 |
| S1 | O3 | 1.443172 |
| S1 | O2 | 1.442944 |
| O4 | C21 | 1.438363 |
| O4 | C19 | 1.323123 |
| O5 | C19 | 1.205616 |
| O6 | C20 | 1.212256 |
| O7 | C27 | 1.426335 |
| O7 | C24 | 1.318685 |
| O8 | C28 | 1.424803 |
| O8 | C25 | 1.319997 |
| N9 | C18 | 1.451389 |
| N9 | C15 | 1.345148 |
| N9 | N11 | 1.324412 |
| N10 | C20 | 1.370842 |
| N10 | H30 | 1.030724 |
| N11 | C17 | 1.315750 |
| N12 | C22 | 1.379538 |
| N12 | C20 | 1.372202 |
| N12 | H46 | 1.011657 |
| N13 | C24 | 1.329679 |
| N13 | C22 | 1.321184 |
| N14 | C25 | 1.325540 |
| N14 | C22 | 1.319362 |
| C15 | C16 | 1.388691 |
| C16 | C19 | 1.464644 |
| C16 | C17 | 1.399307 |
| C17 | H29 | 1.078425 |
| C18 | H31 | 1.086351 |
| C18 | H32 | 1.085009 |
| C18 | H33 | 1.084631 |
| C21 | C23 | 1.510863 |
| C21 | H34 | 1.091220 |
| C21 | H35 | 1.088627 |
| C23 | H36 | 1.090925 |
| C23 | H38 | 1.090600 |
| C23 | H37 | 1.089681 |
| C24 | C26 | 1.385252 |
| C25 | C26 | 1.389977 |
| C26 | H39 | 1.080425 |
| C27 | H42 | 1.090750 |
| C27 | H41 | 1.089165 |
| C27 | H40 | 1.086902 |
| C28 | H43 | 1.090335 |
| C28 | H44 | 1.090160 |
| C28 | H45 | 1.086926 |
Solvation input
| CPCM Dielectric | -0.03440411Eh |
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 | -1797.80265610 | Eh |
| Nuclear Repulsion | 3101.12972426 | Eh |
| Electronic Energy | -4898.93238036 | Eh |
| One Electron Energy | -8631.43150930 | Eh |
| Two Electron Energy | 3732.49912894 | Eh |
| Potential Energy | -3589.18711004 | Eh |
| Kinetic Energy | 1791.38445394 | Eh |
| Virial Ratio | 2.00358282 | |
| Dispersion correction | -0.025904129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.95117 | 6.99231 | -1.95886 |
| y | 11.05987 | -9.81899 | 1.24088 |
| z | 10.06882 | -8.32677 | 1.74204 |
| μ [Debye] | 7.37194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8026561 | Eh |
| Final Single Point Energy | -1797.82856023 | |
| CPCM Dielectric | -0.03440411 | Eh |
| Nuclear Repulsion | 3101.12972426 | Eh |
| Dispersion correction | -0.025904129 | Eh |
Report data
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