GENERAL INFO
| Title: | pyrazosulfuron_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426555 |
| 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 | 1.763629 |
| S1 | N10 | 1.651645 |
| S1 | O3 | 1.444404 |
| S1 | O2 | 1.443756 |
| O4 | C21 | 1.438694 |
| O4 | C19 | 1.321986 |
| O5 | C19 | 1.206042 |
| O6 | C20 | 1.212633 |
| O7 | C27 | 1.420660 |
| O7 | C24 | 1.322207 |
| O8 | C28 | 1.426965 |
| O8 | C25 | 1.317306 |
| N9 | C18 | 1.452507 |
| N9 | C15 | 1.345904 |
| N9 | N11 | 1.324271 |
| N10 | C20 | 1.370686 |
| N10 | H30 | 1.029788 |
| N11 | C17 | 1.316214 |
| N12 | C22 | 1.380181 |
| N12 | C20 | 1.372261 |
| N12 | H46 | 1.012126 |
| N13 | C24 | 1.330827 |
| N13 | C22 | 1.313445 |
| N14 | C22 | 1.327188 |
| N14 | C25 | 1.324179 |
| C15 | C16 | 1.387880 |
| C16 | C19 | 1.465953 |
| C16 | C17 | 1.399013 |
| C17 | H29 | 1.078555 |
| C18 | H31 | 1.086962 |
| C18 | H32 | 1.084911 |
| C18 | H33 | 1.084815 |
| C21 | C23 | 1.511291 |
| C21 | H35 | 1.091215 |
| C21 | H34 | 1.088912 |
| C23 | H38 | 1.091202 |
| C23 | H36 | 1.090409 |
| C23 | H37 | 1.089738 |
| C24 | C26 | 1.386896 |
| C25 | C26 | 1.391920 |
| C26 | H39 | 1.079614 |
| C27 | H42 | 1.091985 |
| C27 | H40 | 1.091920 |
| C27 | H41 | 1.086777 |
| C28 | H44 | 1.090694 |
| C28 | H43 | 1.089680 |
| C28 | H45 | 1.086867 |
Solvation input
| CPCM Dielectric | -0.03856012Eh |
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 | -1797.80207044 | Eh |
| Nuclear Repulsion | 3071.53993705 | Eh |
| Electronic Energy | -4869.34200749 | Eh |
| One Electron Energy | -8572.47740784 | Eh |
| Two Electron Energy | 3703.13540035 | Eh |
| Potential Energy | -3589.15233054 | Eh |
| Kinetic Energy | 1791.35026010 | Eh |
| Virial Ratio | 2.00360165 | |
| Dispersion correction | -0.025417403 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.45976 | 5.10740 | -2.35235 |
| y | 18.80019 | -16.25688 | 2.54331 |
| z | 2.25479 | -1.41736 | 0.83743 |
| μ [Debye] | 9.05939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80207044 | Eh |
| Final Single Point Energy | -1797.82748784 | |
| CPCM Dielectric | -0.03856012 | Eh |
| Nuclear Repulsion | 3071.53993705 | Eh |
| Dispersion correction | -0.025417403 | Eh |
Report data
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