GENERAL INFO
| Title: | pyrazosulfuron_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/426496 |
| 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 | 1.766770 |
| S1 | N10 | 1.653159 |
| S1 | O3 | 1.443593 |
| S1 | O2 | 1.443536 |
| O4 | C21 | 1.438254 |
| O4 | C19 | 1.321416 |
| O5 | C19 | 1.206390 |
| O6 | C20 | 1.212120 |
| O7 | C27 | 1.426442 |
| O7 | C24 | 1.318824 |
| O8 | C28 | 1.424898 |
| O8 | C25 | 1.320060 |
| N9 | C18 | 1.452517 |
| N9 | C15 | 1.344904 |
| N9 | N11 | 1.325068 |
| N10 | C20 | 1.371886 |
| N10 | H30 | 1.030696 |
| N11 | C17 | 1.315151 |
| N12 | C22 | 1.379840 |
| N12 | C20 | 1.372272 |
| N12 | H46 | 1.011890 |
| N13 | C24 | 1.329601 |
| N13 | C22 | 1.321128 |
| N14 | C25 | 1.325459 |
| N14 | C22 | 1.319256 |
| C15 | C16 | 1.389133 |
| C16 | C19 | 1.464402 |
| C16 | C17 | 1.399686 |
| C17 | H29 | 1.078357 |
| C18 | H33 | 1.086019 |
| C18 | H31 | 1.085669 |
| C18 | H32 | 1.084560 |
| C21 | C23 | 1.506585 |
| C21 | H34 | 1.091892 |
| C21 | H35 | 1.091892 |
| C23 | H38 | 1.090391 |
| C23 | H36 | 1.090329 |
| C23 | H37 | 1.090118 |
| C24 | C26 | 1.385142 |
| C25 | C26 | 1.390044 |
| C26 | H39 | 1.080266 |
| C27 | H41 | 1.090558 |
| C27 | H40 | 1.089640 |
| C27 | H42 | 1.086857 |
| C28 | H45 | 1.090121 |
| C28 | H43 | 1.090094 |
| C28 | H44 | 1.086885 |
Solvation input
| CPCM Dielectric | -0.03590512Eh |
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 | -1797.80362360 | Eh |
| Nuclear Repulsion | 3089.91992330 | Eh |
| Electronic Energy | -4887.72354690 | Eh |
| One Electron Energy | -8608.99602104 | Eh |
| Two Electron Energy | 3721.27247414 | Eh |
| Potential Energy | -3589.17854474 | Eh |
| Kinetic Energy | 1791.37492114 | Eh |
| Virial Ratio | 2.00358870 | |
| Dispersion correction | -0.025455591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.49263 | 4.53906 | -1.95356 |
| y | 13.02650 | -11.74872 | 1.27778 |
| z | 11.34895 | -9.53139 | 1.81756 |
| μ [Debye] | 7.51987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1797.8036236 | Eh |
| Final Single Point Energy | -1797.82907919 | |
| CPCM Dielectric | -0.03590512 | Eh |
| Nuclear Repulsion | 3089.9199233 | Eh |
| Dispersion correction | -0.025455591 | Eh |
Report data
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