GENERAL INFO
| Title: | propyrisulfuron_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427883 |
| 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 | 1.695629 |
| S2 | C15 | 1.731767 |
| S2 | N11 | 1.655760 |
| S2 | O3 | 1.447447 |
| S2 | O4 | 1.441242 |
| O5 | C24 | 1.209451 |
| O6 | C29 | 1.426842 |
| O6 | C26 | 1.319605 |
| O7 | C30 | 1.424475 |
| O7 | C27 | 1.319370 |
| N8 | C15 | 1.370794 |
| N8 | C18 | 1.366504 |
| N8 | N9 | 1.327528 |
| N9 | C16 | 1.304033 |
| N10 | C22 | 1.329722 |
| N10 | C18 | 1.325759 |
| N11 | C24 | 1.372266 |
| N11 | H48 | 1.031691 |
| N12 | C25 | 1.377879 |
| N12 | C24 | 1.377670 |
| N12 | H40 | 1.011813 |
| N13 | C26 | 1.328999 |
| N13 | C25 | 1.322711 |
| N14 | C27 | 1.325679 |
| N14 | C25 | 1.320103 |
| C15 | C22 | 1.382340 |
| C16 | C17 | 1.496668 |
| C16 | C20 | 1.424876 |
| C17 | C19 | 1.529723 |
| C17 | H32 | 1.093638 |
| C17 | H31 | 1.091216 |
| C18 | C21 | 1.404442 |
| C19 | C23 | 1.519117 |
| C19 | H33 | 1.093052 |
| C19 | H34 | 1.091918 |
| C20 | C21 | 1.357982 |
| C20 | H35 | 1.080961 |
| C21 | H36 | 1.080559 |
| C23 | H37 | 1.091855 |
| C23 | H38 | 1.091072 |
| C23 | H39 | 1.090531 |
| C26 | C28 | 1.384503 |
| C27 | C28 | 1.391421 |
| C28 | H41 | 1.080280 |
| C29 | H44 | 1.090857 |
| C29 | H42 | 1.090607 |
| C29 | H43 | 1.086630 |
| C30 | H47 | 1.090385 |
| C30 | H46 | 1.090046 |
| C30 | H45 | 1.086852 |
Solvation input
| CPCM Dielectric | -0.04403724Eh |
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 | -2238.50117003 | Eh |
| Nuclear Repulsion | 3605.78394488 | Eh |
| Electronic Energy | -5844.28511491 | Eh |
| One Electron Energy | -10242.96191640 | Eh |
| Two Electron Energy | 4398.67680149 | Eh |
| Potential Energy | -4469.94076490 | Eh |
| Kinetic Energy | 2231.43959486 | Eh |
| Virial Ratio | 2.00316458 | |
| Dispersion correction | -0.031220830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.07298 | -38.57181 | 4.50117 |
| y | 17.66156 | -14.39418 | 3.26738 |
| z | -12.22736 | 10.59327 | -1.63409 |
| μ [Debye] | 14.73510 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50117003 | Eh |
| Final Single Point Energy | -2238.53239086 | |
| CPCM Dielectric | -0.04403724 | Eh |
| Nuclear Repulsion | 3605.78394488 | Eh |
| Dispersion correction | -0.031220830 | Eh |
Report data
This HTML file
