GENERAL INFO
| Title: | pyrazosulfuron_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426553 |
| 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 | 1.767845 |
| S1 | N10 | 1.655686 |
| S1 | O2 | 1.443327 |
| S1 | O3 | 1.443013 |
| O4 | C21 | 1.438480 |
| O4 | C19 | 1.322592 |
| O5 | C19 | 1.205912 |
| O6 | C20 | 1.211957 |
| O7 | C27 | 1.425899 |
| O7 | C24 | 1.318544 |
| O8 | C28 | 1.424989 |
| O8 | C25 | 1.319820 |
| N9 | C18 | 1.452508 |
| N9 | C15 | 1.344681 |
| N9 | N11 | 1.325231 |
| N10 | C20 | 1.373390 |
| N10 | H30 | 1.029987 |
| N11 | C17 | 1.315148 |
| N12 | C22 | 1.379867 |
| N12 | C20 | 1.371714 |
| N12 | H46 | 1.011912 |
| N13 | C24 | 1.330059 |
| N13 | C22 | 1.321234 |
| N14 | C25 | 1.325384 |
| N14 | C22 | 1.319353 |
| C15 | C16 | 1.389520 |
| C16 | C19 | 1.464791 |
| C16 | C17 | 1.399771 |
| C17 | H29 | 1.078310 |
| C18 | H32 | 1.085940 |
| C18 | H33 | 1.085801 |
| C18 | H31 | 1.084568 |
| C21 | C23 | 1.510995 |
| C21 | H34 | 1.090994 |
| C21 | H35 | 1.088526 |
| C23 | H37 | 1.090712 |
| C23 | H36 | 1.090303 |
| C23 | H38 | 1.089227 |
| C24 | C26 | 1.385451 |
| C25 | C26 | 1.389854 |
| C26 | H39 | 1.080243 |
| C27 | H40 | 1.090529 |
| C27 | H42 | 1.089591 |
| C27 | H41 | 1.086826 |
| C28 | H45 | 1.090166 |
| C28 | H44 | 1.090079 |
| C28 | H43 | 1.086869 |
Solvation input
| CPCM Dielectric | -0.03549906Eh |
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 | -1797.80148771 | Eh |
| Nuclear Repulsion | 3135.54373451 | Eh |
| Electronic Energy | -4933.34522222 | Eh |
| One Electron Energy | -8700.17585254 | Eh |
| Two Electron Energy | 3766.83063032 | Eh |
| Potential Energy | -3589.17682954 | Eh |
| Kinetic Energy | 1791.37534183 | Eh |
| Virial Ratio | 2.00358727 | |
| Dispersion correction | -0.027168495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.65821 | 8.56613 | -2.09208 |
| y | 10.10621 | -8.88623 | 1.21998 |
| z | 10.38357 | -8.49936 | 1.88421 |
| μ [Debye] | 7.79938 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80148771 | Eh |
| Final Single Point Energy | -1797.8286562 | |
| CPCM Dielectric | -0.03549906 | Eh |
| Nuclear Repulsion | 3135.54373451 | Eh |
| Dispersion correction | -0.027168495 | Eh |
Report data
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