GENERAL INFO
| Title: | pyrazosulfuron_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426501 |
| 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 | 1.766263 |
| S1 | N10 | 1.652725 |
| S1 | O3 | 1.443737 |
| S1 | O2 | 1.443437 |
| O4 | C21 | 1.438014 |
| O4 | C19 | 1.321202 |
| O5 | C19 | 1.206355 |
| O6 | C20 | 1.212217 |
| O7 | C27 | 1.426417 |
| O7 | C24 | 1.318841 |
| O8 | C28 | 1.424877 |
| O8 | C25 | 1.320087 |
| N9 | C18 | 1.452527 |
| N9 | C15 | 1.344975 |
| N9 | N11 | 1.325114 |
| N10 | C20 | 1.371211 |
| N10 | H30 | 1.030131 |
| N11 | C17 | 1.315165 |
| N12 | C22 | 1.379632 |
| N12 | C20 | 1.371825 |
| N12 | H46 | 1.011795 |
| N13 | C24 | 1.329718 |
| N13 | C22 | 1.321254 |
| N14 | C25 | 1.325268 |
| N14 | C22 | 1.319244 |
| C15 | C16 | 1.388871 |
| C16 | C19 | 1.464489 |
| C16 | C17 | 1.399727 |
| C17 | H29 | 1.078354 |
| C18 | H32 | 1.086072 |
| C18 | H33 | 1.085506 |
| C18 | H31 | 1.084597 |
| C21 | C23 | 1.506562 |
| C21 | H35 | 1.091848 |
| C21 | H34 | 1.091812 |
| C23 | H36 | 1.090376 |
| C23 | H37 | 1.090271 |
| C23 | H38 | 1.090038 |
| C24 | C26 | 1.385243 |
| C25 | C26 | 1.389959 |
| C26 | H39 | 1.080261 |
| C27 | H40 | 1.090599 |
| C27 | H42 | 1.089712 |
| C27 | H41 | 1.086854 |
| C28 | H44 | 1.090181 |
| C28 | H43 | 1.090083 |
| C28 | H45 | 1.086900 |
Solvation input
| CPCM Dielectric | -0.03574245Eh |
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 | -1797.80388353 | Eh |
| Nuclear Repulsion | 3083.52939297 | Eh |
| Electronic Energy | -4881.33327650 | Eh |
| One Electron Energy | -8596.25504621 | Eh |
| Two Electron Energy | 3714.92176971 | Eh |
| Potential Energy | -3589.18231755 | Eh |
| Kinetic Energy | 1791.37843402 | Eh |
| Virial Ratio | 2.00358687 | |
| Dispersion correction | -0.025311797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.00183 | 4.09775 | -1.90407 |
| y | 13.24261 | -11.95389 | 1.28873 |
| z | 11.09711 | -9.31062 | 1.78649 |
| μ [Debye] | 7.40090 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.80388353 | Eh |
| Final Single Point Energy | -1797.82919533 | |
| CPCM Dielectric | -0.03574245 | Eh |
| Nuclear Repulsion | 3083.52939297 | Eh |
| Dispersion correction | -0.025311797 | Eh |
Report data
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