GENERAL INFO
| Title: | propyrisulfuron_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427891 |
| 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 | 1.695659 |
| S2 | C15 | 1.727777 |
| S2 | N11 | 1.656952 |
| S2 | O4 | 1.447907 |
| S2 | O3 | 1.443432 |
| O5 | C24 | 1.210300 |
| O6 | C29 | 1.424586 |
| O6 | C26 | 1.319880 |
| O7 | C30 | 1.425065 |
| O7 | C27 | 1.319422 |
| N8 | C15 | 1.370433 |
| N8 | C18 | 1.365351 |
| N8 | N9 | 1.324330 |
| N9 | C16 | 1.302459 |
| N10 | C22 | 1.328773 |
| N10 | C18 | 1.327039 |
| N11 | C24 | 1.370281 |
| N11 | H48 | 1.029105 |
| N12 | C25 | 1.378045 |
| N12 | C24 | 1.376506 |
| N12 | H40 | 1.011718 |
| N13 | C26 | 1.329337 |
| N13 | C25 | 1.322712 |
| N14 | C27 | 1.325463 |
| N14 | C25 | 1.319802 |
| C15 | C22 | 1.383303 |
| C16 | C17 | 1.499338 |
| C16 | C20 | 1.424637 |
| C17 | C19 | 1.523131 |
| C17 | H32 | 1.095191 |
| C17 | H31 | 1.093182 |
| C18 | C21 | 1.404428 |
| C19 | C23 | 1.520792 |
| C19 | H34 | 1.092131 |
| C19 | H33 | 1.091957 |
| C20 | C21 | 1.358381 |
| C20 | H35 | 1.081031 |
| C21 | H36 | 1.080623 |
| C23 | H39 | 1.092013 |
| C23 | H37 | 1.090467 |
| C23 | H38 | 1.090165 |
| C26 | C28 | 1.384386 |
| C27 | C28 | 1.390771 |
| C28 | H41 | 1.080234 |
| C29 | H42 | 1.091244 |
| C29 | H44 | 1.090503 |
| C29 | H43 | 1.086693 |
| C30 | H46 | 1.090128 |
| C30 | H47 | 1.090068 |
| C30 | H45 | 1.086900 |
Solvation input
| CPCM Dielectric | -0.04348308Eh |
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 | -2238.50038207 | Eh |
| Nuclear Repulsion | 3555.42405678 | Eh |
| Electronic Energy | -5793.92443885 | Eh |
| One Electron Energy | -10142.96397851 | Eh |
| Two Electron Energy | 4349.03953966 | Eh |
| Potential Energy | -4469.94231924 | Eh |
| Kinetic Energy | 2231.44193717 | Eh |
| Virial Ratio | 2.00316318 | |
| Dispersion correction | -0.029689368 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.96513 | -34.26538 | 3.69975 |
| y | 17.96897 | -14.47861 | 3.49036 |
| z | 14.61708 | -13.62722 | 0.98986 |
| μ [Debye] | 13.17098 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50038207 | Eh |
| Final Single Point Energy | -2238.53007144 | |
| CPCM Dielectric | -0.04348308 | Eh |
| Nuclear Repulsion | 3555.42405678 | Eh |
| Dispersion correction | -0.029689368 | Eh |
Report data
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