GENERAL INFO
| Title: | chlorimuron_methyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427577 |
| 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 | 1.721070 |
| S2 | C13 | 1.774204 |
| S2 | N9 | 1.664121 |
| S2 | O4 | 1.450541 |
| S2 | O5 | 1.445805 |
| O3 | C21 | 1.441945 |
| O3 | C19 | 1.315333 |
| O6 | C19 | 1.204145 |
| O7 | C20 | 1.210810 |
| O8 | C27 | 1.428414 |
| O8 | C24 | 1.312796 |
| N9 | C20 | 1.367726 |
| N9 | H30 | 1.026008 |
| N10 | C20 | 1.377714 |
| N10 | C22 | 1.373354 |
| N10 | H33 | 1.012166 |
| N11 | C22 | 1.325373 |
| N11 | C24 | 1.322133 |
| N12 | C22 | 1.321754 |
| N12 | C26 | 1.317930 |
| C13 | C14 | 1.396255 |
| C13 | C15 | 1.385771 |
| C14 | C19 | 1.494458 |
| C14 | C16 | 1.387924 |
| C15 | C17 | 1.386822 |
| C15 | H28 | 1.080040 |
| C16 | C18 | 1.387830 |
| C16 | H29 | 1.081748 |
| C17 | C18 | 1.384240 |
| C17 | H31 | 1.081182 |
| C18 | H32 | 1.081539 |
| C21 | C23 | 1.509622 |
| C21 | H35 | 1.089817 |
| C21 | H34 | 1.088320 |
| C23 | H38 | 1.090813 |
| C23 | H36 | 1.089679 |
| C23 | H37 | 1.089517 |
| C24 | C25 | 1.397688 |
| C25 | C26 | 1.373281 |
| C25 | H39 | 1.079246 |
| C27 | H40 | 1.090437 |
| C27 | H41 | 1.089259 |
| C27 | H42 | 1.086493 |
Solvation input
| CPCM Dielectric | -0.03658316Eh |
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 | -2109.58867095 | Eh |
| Nuclear Repulsion | 2990.49753938 | Eh |
| Electronic Energy | -5100.08621033 | Eh |
| One Electron Energy | -8843.70856238 | Eh |
| Two Electron Energy | 3743.62235204 | Eh |
| Potential Energy | -4212.63046922 | Eh |
| Kinetic Energy | 2103.04179827 | Eh |
| Virial Ratio | 2.00311305 | |
| Dispersion correction | -0.025219377 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.37232 | -24.04334 | 0.32898 |
| y | 20.43305 | -18.29861 | 2.13444 |
| z | 2.83214 | -0.69727 | 2.13487 |
| μ [Debye] | 7.71876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58867095 | Eh |
| Final Single Point Energy | -2109.61389033 | |
| CPCM Dielectric | -0.03658316 | Eh |
| Nuclear Repulsion | 2990.49753938 | Eh |
| Dispersion correction | -0.025219377 | Eh |
Report data
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