GENERAL INFO
| Title: | chlorimuron_methyl_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427552 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H15ClN4O6S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.718692 |
| S2 | C13 | 1.775877 |
| S2 | N9 | 1.668346 |
| S2 | O4 | 1.450176 |
| S2 | O5 | 1.446175 |
| O3 | C21 | 1.440150 |
| O3 | C19 | 1.315597 |
| O6 | C19 | 1.202650 |
| O7 | C20 | 1.210722 |
| O8 | C27 | 1.427874 |
| O8 | C24 | 1.312413 |
| N9 | C20 | 1.365977 |
| N9 | H30 | 1.024798 |
| N10 | C20 | 1.377748 |
| N10 | C22 | 1.371578 |
| N10 | H33 | 1.012079 |
| N11 | C22 | 1.325560 |
| N11 | C24 | 1.316227 |
| N12 | C26 | 1.325150 |
| N12 | C22 | 1.322696 |
| C13 | C14 | 1.396797 |
| C13 | C15 | 1.386863 |
| C14 | C19 | 1.494337 |
| C14 | C16 | 1.388505 |
| C15 | C17 | 1.386139 |
| C15 | H28 | 1.079924 |
| C16 | C18 | 1.386413 |
| C16 | H29 | 1.081797 |
| C17 | C18 | 1.384314 |
| C17 | H31 | 1.081088 |
| C18 | H32 | 1.081401 |
| C21 | C23 | 1.507535 |
| C21 | H34 | 1.089846 |
| C21 | H35 | 1.088565 |
| C23 | H37 | 1.090447 |
| C23 | H36 | 1.090434 |
| C23 | H38 | 1.090279 |
| C24 | C25 | 1.403919 |
| C25 | C26 | 1.367227 |
| C25 | H39 | 1.079505 |
| C27 | H41 | 1.089472 |
| C27 | H42 | 1.089408 |
| C27 | H40 | 1.086354 |
Solvation input
| CPCM Dielectric | -0.04076387Eh |
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 | -2109.58648613 | Eh |
| Nuclear Repulsion | 3005.07731966 | Eh |
| Electronic Energy | -5114.66380579 | Eh |
| One Electron Energy | -8872.50169354 | Eh |
| Two Electron Energy | 3757.83788775 | Eh |
| Potential Energy | -4212.63582864 | Eh |
| Kinetic Energy | 2103.04934252 | Eh |
| Virial Ratio | 2.00310841 | |
| Dispersion correction | -0.025104142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.07414 | 0.45696 | -3.61718 |
| y | -1.46829 | 1.41650 | -0.05179 |
| z | 17.94227 | -14.92260 | 3.01968 |
| μ [Debye] | 11.97754 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58648613 | Eh |
| Final Single Point Energy | -2109.61159027 | |
| CPCM Dielectric | -0.04076387 | Eh |
| Nuclear Repulsion | 3005.07731966 | Eh |
| Dispersion correction | -0.025104142 | Eh |
Report data
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