GENERAL INFO
| Title: | propyrisulfuron_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427938 |
| 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 | 1.700572 |
| S2 | C15 | 1.740284 |
| S2 | N11 | 1.658261 |
| S2 | O3 | 1.447438 |
| S2 | O4 | 1.440050 |
| O5 | C24 | 1.211307 |
| O6 | C29 | 1.425112 |
| O6 | C26 | 1.319404 |
| O7 | C30 | 1.425017 |
| O7 | C27 | 1.319552 |
| N8 | C15 | 1.371251 |
| N8 | C18 | 1.370017 |
| N8 | N9 | 1.324996 |
| N9 | C16 | 1.302797 |
| N10 | C18 | 1.326957 |
| N10 | C22 | 1.325576 |
| N11 | C24 | 1.370064 |
| N11 | H48 | 1.030790 |
| N12 | C25 | 1.378979 |
| N12 | C24 | 1.374518 |
| N12 | H40 | 1.011716 |
| N13 | C26 | 1.329569 |
| N13 | C25 | 1.322196 |
| N14 | C27 | 1.325451 |
| N14 | C25 | 1.319031 |
| C15 | C22 | 1.381049 |
| C16 | C17 | 1.495098 |
| C16 | C20 | 1.423207 |
| C17 | C19 | 1.530561 |
| C17 | H32 | 1.093225 |
| C17 | H31 | 1.091109 |
| C18 | C21 | 1.404140 |
| C19 | C23 | 1.519483 |
| C19 | H34 | 1.093549 |
| C19 | H33 | 1.092736 |
| C20 | C21 | 1.357476 |
| C20 | H35 | 1.081117 |
| C21 | H36 | 1.080398 |
| C23 | H38 | 1.091427 |
| C23 | H39 | 1.091328 |
| C23 | H37 | 1.090322 |
| C26 | C28 | 1.384241 |
| C27 | C28 | 1.390342 |
| C28 | H41 | 1.080208 |
| C29 | H44 | 1.090748 |
| C29 | H42 | 1.090351 |
| C29 | H43 | 1.086560 |
| C30 | H45 | 1.090050 |
| C30 | H47 | 1.089943 |
| C30 | H46 | 1.086844 |
Solvation input
| CPCM Dielectric | -0.04211456Eh |
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 | -2238.50001728 | Eh |
| Nuclear Repulsion | 3441.47077406 | Eh |
| Electronic Energy | -5679.97079134 | Eh |
| One Electron Energy | -9915.73326457 | Eh |
| Two Electron Energy | 4235.76247324 | Eh |
| Potential Energy | -4469.94364990 | Eh |
| Kinetic Energy | 2231.44363262 | Eh |
| Virial Ratio | 2.00316225 | |
| Dispersion correction | -0.025911854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.92204 | 19.88180 | 0.95977 |
| y | 11.54389 | -9.80574 | 1.73815 |
| z | 12.98627 | -12.85389 | 0.13237 |
| μ [Debye] | 5.05803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50001728 | Eh |
| Final Single Point Energy | -2238.52592913 | |
| CPCM Dielectric | -0.04211456 | Eh |
| Nuclear Repulsion | 3441.47077406 | Eh |
| Dispersion correction | -0.025911854 | Eh |
Report data
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