GENERAL INFO
| Title: | propyrisulfuron_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427902 |
| 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 | 1.694961 |
| S2 | C15 | 1.730036 |
| S2 | N11 | 1.656699 |
| S2 | O3 | 1.446987 |
| S2 | O4 | 1.441670 |
| O5 | C24 | 1.210224 |
| O6 | C29 | 1.425411 |
| O6 | C26 | 1.319863 |
| O7 | C30 | 1.425063 |
| O7 | C27 | 1.319427 |
| N8 | C15 | 1.370353 |
| N8 | C18 | 1.366539 |
| N8 | N9 | 1.326495 |
| N9 | C16 | 1.303897 |
| N10 | C22 | 1.329295 |
| N10 | C18 | 1.326411 |
| N11 | C24 | 1.370435 |
| N11 | H48 | 1.029599 |
| N12 | C25 | 1.377472 |
| N12 | C24 | 1.376697 |
| N12 | H40 | 1.011743 |
| N13 | C26 | 1.329179 |
| N13 | C25 | 1.322444 |
| N14 | C27 | 1.325537 |
| N14 | C25 | 1.319799 |
| C15 | C22 | 1.382451 |
| C16 | C17 | 1.495187 |
| C16 | C20 | 1.424381 |
| C17 | C19 | 1.531227 |
| C17 | H32 | 1.092851 |
| C17 | H31 | 1.091381 |
| C18 | C21 | 1.404311 |
| C19 | C23 | 1.519356 |
| C19 | H33 | 1.093584 |
| C19 | H34 | 1.091976 |
| C20 | C21 | 1.358348 |
| C20 | H35 | 1.081196 |
| C21 | H36 | 1.080613 |
| C23 | H39 | 1.091528 |
| C23 | H37 | 1.091218 |
| C23 | H38 | 1.090488 |
| C26 | C28 | 1.384246 |
| C27 | C28 | 1.391078 |
| C28 | H41 | 1.080177 |
| C29 | H43 | 1.091538 |
| C29 | H44 | 1.090619 |
| C29 | H42 | 1.086723 |
| C30 | H45 | 1.090136 |
| C30 | H47 | 1.090049 |
| C30 | H46 | 1.086884 |
Solvation input
| CPCM Dielectric | -0.04426880Eh |
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 | -2238.50219462 | Eh |
| Nuclear Repulsion | 3567.80073331 | Eh |
| Electronic Energy | -5806.30292793 | Eh |
| One Electron Energy | -10167.35598533 | Eh |
| Two Electron Energy | 4361.05305740 | Eh |
| Potential Energy | -4469.94704908 | Eh |
| Kinetic Energy | 2231.44485446 | Eh |
| Virial Ratio | 2.00316268 | |
| Dispersion correction | -0.029616539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 41.12968 | -36.92457 | 4.20511 |
| y | 17.35439 | -14.06663 | 3.28777 |
| z | -13.36324 | 11.86829 | -1.49496 |
| μ [Debye] | 14.08974 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50219462 | Eh |
| Final Single Point Energy | -2238.53181116 | |
| CPCM Dielectric | -0.0442688 | Eh |
| Nuclear Repulsion | 3567.80073331 | Eh |
| Dispersion correction | -0.029616539 | Eh |
Report data
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