GENERAL INFO
| Title: | chlorimuron_methyl_CONF17_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427572 |
| 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 | 1.721277 |
| S2 | C13 | 1.773675 |
| S2 | N9 | 1.663036 |
| S2 | O5 | 1.451078 |
| S2 | O4 | 1.445587 |
| O3 | C21 | 1.441729 |
| O3 | C19 | 1.314108 |
| O6 | C19 | 1.204505 |
| O7 | C20 | 1.210648 |
| O8 | C27 | 1.428432 |
| O8 | C24 | 1.312660 |
| N9 | C20 | 1.368364 |
| N9 | H30 | 1.027046 |
| N10 | C20 | 1.377786 |
| N10 | C22 | 1.373849 |
| N10 | H33 | 1.011996 |
| N11 | C22 | 1.325077 |
| N11 | C24 | 1.321631 |
| N12 | C22 | 1.321561 |
| N12 | C26 | 1.318077 |
| C13 | C14 | 1.395972 |
| C13 | C15 | 1.385708 |
| C14 | C19 | 1.494626 |
| C14 | C16 | 1.387618 |
| C15 | C17 | 1.386924 |
| C15 | H28 | 1.080093 |
| C16 | C18 | 1.387820 |
| C16 | H29 | 1.081811 |
| C17 | C18 | 1.384124 |
| C17 | H31 | 1.081144 |
| C18 | H32 | 1.081512 |
| C21 | C23 | 1.505454 |
| C21 | H34 | 1.091136 |
| C21 | H35 | 1.090549 |
| C23 | H36 | 1.089688 |
| C23 | H37 | 1.089341 |
| C23 | H38 | 1.089313 |
| C24 | C25 | 1.397621 |
| C25 | C26 | 1.373340 |
| C25 | H39 | 1.079123 |
| C27 | H42 | 1.090136 |
| C27 | H41 | 1.089441 |
| C27 | H40 | 1.086462 |
Solvation input
| CPCM Dielectric | -0.03723458Eh |
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 | -2109.58926106 | Eh |
| Nuclear Repulsion | 2982.21365039 | Eh |
| Electronic Energy | -5091.80291145 | Eh |
| One Electron Energy | -8827.12760101 | Eh |
| Two Electron Energy | 3735.32468957 | Eh |
| Potential Energy | -4212.63936857 | Eh |
| Kinetic Energy | 2103.05010751 | Eh |
| Virial Ratio | 2.00310937 | |
| Dispersion correction | -0.024389049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.80693 | -25.26197 | 0.54496 |
| y | 21.49821 | -19.29243 | 2.20579 |
| z | -1.09632 | -0.99250 | -2.08882 |
| μ [Debye] | 7.84490 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58926106 | Eh |
| Final Single Point Energy | -2109.61365011 | |
| CPCM Dielectric | -0.03723458 | Eh |
| Nuclear Repulsion | 2982.21365039 | Eh |
| Dispersion correction | -0.024389049 | Eh |
Report data
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