GENERAL INFO
| Title: | propyrisulfuron_CONF167_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427930 |
| 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 | 1.699970 |
| S2 | C15 | 1.739468 |
| S2 | N11 | 1.662694 |
| S2 | O4 | 1.446975 |
| S2 | O3 | 1.439001 |
| O5 | C24 | 1.211649 |
| O6 | C29 | 1.425412 |
| O6 | C26 | 1.319456 |
| O7 | C30 | 1.424323 |
| O7 | C27 | 1.319577 |
| N8 | C15 | 1.371552 |
| N8 | C18 | 1.368591 |
| N8 | N9 | 1.323855 |
| N9 | C16 | 1.300747 |
| N10 | C18 | 1.327743 |
| N10 | C22 | 1.325667 |
| N11 | C24 | 1.369174 |
| N11 | H48 | 1.031013 |
| N12 | C25 | 1.378628 |
| N12 | C24 | 1.375872 |
| N12 | H40 | 1.011684 |
| N13 | C26 | 1.329337 |
| N13 | C25 | 1.322206 |
| N14 | C27 | 1.325585 |
| N14 | C25 | 1.319615 |
| C15 | C22 | 1.381450 |
| C16 | C17 | 1.497786 |
| C16 | C20 | 1.424890 |
| C17 | C19 | 1.521325 |
| C17 | H32 | 1.095856 |
| C17 | H31 | 1.094623 |
| C18 | C21 | 1.404842 |
| C19 | C23 | 1.520638 |
| C19 | H33 | 1.092760 |
| C19 | H34 | 1.091597 |
| C20 | C21 | 1.356948 |
| C20 | H35 | 1.081271 |
| C21 | H36 | 1.080641 |
| C23 | H39 | 1.091977 |
| C23 | H37 | 1.091825 |
| C23 | H38 | 1.090665 |
| C26 | C28 | 1.383940 |
| C27 | C28 | 1.390722 |
| C28 | H41 | 1.080226 |
| C29 | H44 | 1.090876 |
| C29 | H43 | 1.090652 |
| C29 | H42 | 1.086668 |
| C30 | H45 | 1.090244 |
| C30 | H46 | 1.090047 |
| C30 | H47 | 1.086968 |
Solvation input
| CPCM Dielectric | -0.04017753Eh |
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 | -2238.49934542 | Eh |
| Nuclear Repulsion | 3466.25227868 | Eh |
| Electronic Energy | -5704.75162410 | Eh |
| One Electron Energy | -9965.50392197 | Eh |
| Two Electron Energy | 4260.75229787 | Eh |
| Potential Energy | -4469.93718150 | Eh |
| Kinetic Energy | 2231.43783608 | Eh |
| Virial Ratio | 2.00316456 | |
| Dispersion correction | -0.026182546 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.40027 | -5.86009 | 0.54018 |
| y | 22.02684 | -20.63856 | 1.38828 |
| z | -13.42393 | 15.12010 | 1.69617 |
| μ [Debye] | 5.73800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.49934542 | Eh |
| Final Single Point Energy | -2238.52552797 | |
| CPCM Dielectric | -0.04017753 | Eh |
| Nuclear Repulsion | 3466.25227868 | Eh |
| Dispersion correction | -0.026182546 | Eh |
Report data
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