GENERAL INFO
| Title: | pyrazosulfuron_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426480 |
| 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 | 1.764832 |
| S1 | N10 | 1.655684 |
| S1 | O2 | 1.444046 |
| S1 | O3 | 1.443806 |
| O4 | C21 | 1.437921 |
| O4 | C19 | 1.316476 |
| O5 | C19 | 1.208141 |
| O6 | C20 | 1.212011 |
| O7 | C27 | 1.425709 |
| O7 | C24 | 1.318902 |
| O8 | C28 | 1.424094 |
| O8 | C25 | 1.320054 |
| N9 | C18 | 1.453439 |
| N9 | C15 | 1.347957 |
| N9 | N11 | 1.323915 |
| N10 | C20 | 1.369439 |
| N10 | H30 | 1.029203 |
| N11 | C17 | 1.314138 |
| N12 | C22 | 1.378100 |
| N12 | C20 | 1.373009 |
| N12 | H46 | 1.012030 |
| N13 | C24 | 1.325416 |
| N13 | C22 | 1.318782 |
| N14 | C25 | 1.330335 |
| N14 | C22 | 1.322969 |
| C15 | C16 | 1.390457 |
| C16 | C19 | 1.466491 |
| C16 | C17 | 1.398691 |
| C17 | H29 | 1.078462 |
| C18 | H31 | 1.086043 |
| C18 | H32 | 1.084980 |
| C18 | H33 | 1.084630 |
| C21 | C23 | 1.509269 |
| C21 | H35 | 1.090171 |
| C21 | H34 | 1.088767 |
| C23 | H38 | 1.090525 |
| C23 | H36 | 1.090128 |
| C23 | H37 | 1.089761 |
| C24 | C26 | 1.390871 |
| C25 | C26 | 1.383950 |
| C26 | H39 | 1.080182 |
| C27 | H42 | 1.090050 |
| C27 | H41 | 1.089962 |
| C27 | H40 | 1.086807 |
| C28 | H44 | 1.090628 |
| C28 | H45 | 1.090436 |
| C28 | H43 | 1.086609 |
Solvation input
| CPCM Dielectric | -0.03743035Eh |
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 | -1797.79951331 | Eh |
| Nuclear Repulsion | 3111.08873206 | Eh |
| Electronic Energy | -4908.88824537 | Eh |
| One Electron Energy | -8650.05710810 | Eh |
| Two Electron Energy | 3741.16886273 | Eh |
| Potential Energy | -3589.17372401 | Eh |
| Kinetic Energy | 1791.37421070 | Eh |
| Virial Ratio | 2.00358680 | |
| Dispersion correction | -0.027454216 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.92691 | 8.79358 | -3.13333 |
| y | 8.68369 | -8.26094 | 0.42275 |
| z | 3.05917 | -2.97283 | 0.08634 |
| μ [Debye] | 8.03945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.79951331 | Eh |
| Final Single Point Energy | -1797.82696753 | |
| CPCM Dielectric | -0.03743035 | Eh |
| Nuclear Repulsion | 3111.08873206 | Eh |
| Dispersion correction | -0.027454216 | Eh |
Report data
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