GENERAL INFO
| Title: | propyrisulfuron_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427917 |
| 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 | 1.695290 |
| S2 | C15 | 1.727942 |
| S2 | N11 | 1.656160 |
| S2 | O3 | 1.447609 |
| S2 | O4 | 1.442676 |
| O5 | C24 | 1.210250 |
| O6 | C29 | 1.424774 |
| O6 | C26 | 1.320159 |
| O7 | C30 | 1.424659 |
| O7 | C27 | 1.319902 |
| N8 | C15 | 1.370442 |
| N8 | C18 | 1.365998 |
| N8 | N9 | 1.325424 |
| N9 | C16 | 1.303306 |
| N10 | C22 | 1.328948 |
| N10 | C18 | 1.326801 |
| N11 | C24 | 1.371055 |
| N11 | H48 | 1.030013 |
| N12 | C25 | 1.377578 |
| N12 | C24 | 1.376097 |
| N12 | H40 | 1.011751 |
| N13 | C26 | 1.328967 |
| N13 | C25 | 1.322163 |
| N14 | C27 | 1.325237 |
| N14 | C25 | 1.319675 |
| C15 | C22 | 1.383008 |
| C16 | C17 | 1.494479 |
| C16 | C20 | 1.424213 |
| C17 | C19 | 1.530035 |
| C17 | H32 | 1.093647 |
| C17 | H31 | 1.091519 |
| C18 | C21 | 1.404335 |
| C19 | C23 | 1.519772 |
| C19 | H34 | 1.093489 |
| C19 | H33 | 1.093138 |
| C20 | C21 | 1.358527 |
| C20 | H35 | 1.081210 |
| C21 | H36 | 1.080594 |
| C23 | H38 | 1.091666 |
| C23 | H39 | 1.091600 |
| C23 | H37 | 1.090491 |
| C26 | C28 | 1.384310 |
| C27 | C28 | 1.390905 |
| C28 | H41 | 1.080233 |
| C29 | H42 | 1.091493 |
| C29 | H43 | 1.090857 |
| C29 | H44 | 1.086814 |
| C30 | H47 | 1.090170 |
| C30 | H46 | 1.090096 |
| C30 | H45 | 1.086965 |
Solvation input
| CPCM Dielectric | -0.04419239Eh |
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 | -2238.50300708 | Eh |
| Nuclear Repulsion | 3486.89290422 | Eh |
| Electronic Energy | -5725.39591130 | Eh |
| One Electron Energy | -10005.72674826 | Eh |
| Two Electron Energy | 4280.33083696 | Eh |
| Potential Energy | -4469.94460487 | Eh |
| Kinetic Energy | 2231.44159780 | Eh |
| Virial Ratio | 2.00316451 | |
| Dispersion correction | -0.025932916 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.76499 | -36.86731 | 3.89768 |
| y | 21.40334 | -18.07978 | 3.32355 |
| z | -16.95952 | 15.74723 | -1.21228 |
| μ [Debye] | 13.37949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50300708 | Eh |
| Final Single Point Energy | -2238.52893999 | |
| CPCM Dielectric | -0.04419239 | Eh |
| Nuclear Repulsion | 3486.89290422 | Eh |
| Dispersion correction | -0.025932916 | Eh |
Report data
This HTML file
