GENERAL INFO
| Title: | propyrisulfuron_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427879 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H18ClN7O5S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.701504 |
| S2 | C15 | 1.738379 |
| S2 | N11 | 1.659466 |
| S2 | O3 | 1.447534 |
| S2 | O4 | 1.440112 |
| O5 | C24 | 1.211523 |
| O6 | C29 | 1.425039 |
| O6 | C26 | 1.319463 |
| O7 | C30 | 1.425209 |
| O7 | C27 | 1.319561 |
| N8 | C15 | 1.371698 |
| N8 | C18 | 1.369379 |
| N8 | N9 | 1.324901 |
| N9 | C16 | 1.302950 |
| N10 | C18 | 1.327528 |
| N10 | C22 | 1.325138 |
| N11 | C24 | 1.370154 |
| N11 | H48 | 1.030502 |
| N12 | C25 | 1.379141 |
| N12 | C24 | 1.374421 |
| N12 | H40 | 1.011783 |
| N13 | C26 | 1.329519 |
| N13 | C25 | 1.322121 |
| N14 | C27 | 1.325520 |
| N14 | C25 | 1.318991 |
| C15 | C22 | 1.381173 |
| C16 | C17 | 1.495095 |
| C16 | C20 | 1.423361 |
| C17 | C19 | 1.530907 |
| C17 | H32 | 1.092874 |
| C17 | H31 | 1.091020 |
| C18 | C21 | 1.404201 |
| C19 | C23 | 1.519993 |
| C19 | H33 | 1.093693 |
| C19 | H34 | 1.091973 |
| C20 | C21 | 1.357500 |
| C20 | H35 | 1.081167 |
| C21 | H36 | 1.080493 |
| C23 | H37 | 1.091640 |
| C23 | H39 | 1.091379 |
| C23 | H38 | 1.090575 |
| C26 | C28 | 1.384312 |
| C27 | C28 | 1.390502 |
| C28 | H41 | 1.080214 |
| C29 | H42 | 1.090887 |
| C29 | H43 | 1.090561 |
| C29 | H44 | 1.086645 |
| C30 | H45 | 1.090069 |
| C30 | H47 | 1.090015 |
| C30 | H46 | 1.086852 |
Solvation input
| CPCM Dielectric | -0.04180969Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2238.49941577 | Eh |
| Nuclear Repulsion | 3467.45535013 | Eh |
| Electronic Energy | -5705.95476590 | Eh |
| One Electron Energy | -9967.77855361 | Eh |
| Two Electron Energy | 4261.82378770 | Eh |
| Potential Energy | -4469.94168469 | Eh |
| Kinetic Energy | 2231.44226892 | Eh |
| Virial Ratio | 2.00316259 | |
| Dispersion correction | -0.026658805 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.24526 | 17.29387 | 1.04861 |
| y | 9.47960 | -7.61418 | 1.86542 |
| z | 10.84621 | -10.41442 | 0.43179 |
| μ [Debye] | 5.54893 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49941577 | Eh |
| Final Single Point Energy | -2238.52607458 | |
| CPCM Dielectric | -0.04180969 | Eh |
| Nuclear Repulsion | 3467.45535013 | Eh |
| Dispersion correction | -0.026658805 | Eh |
Report data
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