GENERAL INFO
| Title: | propyrisulfuron_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427889 |
| 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 | 1.694901 |
| S2 | C15 | 1.729482 |
| S2 | N11 | 1.657973 |
| S2 | O4 | 1.446736 |
| S2 | O3 | 1.442339 |
| O5 | C24 | 1.210156 |
| O6 | C29 | 1.424699 |
| O6 | C26 | 1.320299 |
| O7 | C30 | 1.424753 |
| O7 | C27 | 1.319252 |
| N8 | C15 | 1.371075 |
| N8 | C18 | 1.366050 |
| N8 | N9 | 1.325322 |
| N9 | C16 | 1.302563 |
| N10 | C22 | 1.328826 |
| N10 | C18 | 1.326393 |
| N11 | C24 | 1.370750 |
| N11 | H48 | 1.028880 |
| N12 | C25 | 1.378299 |
| N12 | C24 | 1.377045 |
| N12 | H40 | 1.011754 |
| N13 | C26 | 1.329227 |
| N13 | C25 | 1.322363 |
| N14 | C27 | 1.325347 |
| N14 | C25 | 1.319868 |
| C15 | C22 | 1.383494 |
| C16 | C17 | 1.499265 |
| C16 | C20 | 1.424787 |
| C17 | C19 | 1.522119 |
| C17 | H32 | 1.095265 |
| C17 | H31 | 1.093324 |
| C18 | C21 | 1.404194 |
| C19 | C23 | 1.520764 |
| C19 | H34 | 1.092086 |
| C19 | H33 | 1.092060 |
| C20 | C21 | 1.357736 |
| C20 | H35 | 1.081048 |
| C21 | H36 | 1.080625 |
| C23 | H38 | 1.092024 |
| C23 | H39 | 1.090621 |
| C23 | H37 | 1.089669 |
| C26 | C28 | 1.384011 |
| C27 | C28 | 1.391042 |
| C28 | H41 | 1.080153 |
| C29 | H44 | 1.090796 |
| C29 | H43 | 1.090512 |
| C29 | H42 | 1.086610 |
| C30 | H47 | 1.090091 |
| C30 | H45 | 1.090022 |
| C30 | H46 | 1.086882 |
Solvation input
| CPCM Dielectric | -0.04350676Eh |
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 | -2238.50087368 | Eh |
| Nuclear Repulsion | 3549.35304869 | Eh |
| Electronic Energy | -5787.85392237 | Eh |
| One Electron Energy | -10130.83610278 | Eh |
| Two Electron Energy | 4342.98218041 | Eh |
| Potential Energy | -4469.94354304 | Eh |
| Kinetic Energy | 2231.44266936 | Eh |
| Virial Ratio | 2.00316307 | |
| Dispersion correction | -0.029453294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.61379 | -33.95252 | 3.66127 |
| y | 18.56632 | -15.02527 | 3.54105 |
| z | 14.56993 | -13.69648 | 0.87344 |
| μ [Debye] | 13.13567 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2238.50087368 | Eh |
| Final Single Point Energy | -2238.53032697 | |
| CPCM Dielectric | -0.04350676 | Eh |
| Nuclear Repulsion | 3549.35304869 | Eh |
| Dispersion correction | -0.029453294 | Eh |
Report data
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