GENERAL INFO
| Title: | chlorimuron_methyl_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427576 |
| 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 | 1.721554 |
| S2 | C13 | 1.771506 |
| S2 | N9 | 1.662276 |
| S2 | O5 | 1.451354 |
| S2 | O4 | 1.445197 |
| O3 | C21 | 1.442137 |
| O3 | C19 | 1.314308 |
| O6 | C19 | 1.204034 |
| O7 | C20 | 1.210467 |
| O8 | C27 | 1.428077 |
| O8 | C24 | 1.312553 |
| N9 | C20 | 1.367857 |
| N9 | H30 | 1.026478 |
| N10 | C20 | 1.377685 |
| N10 | C22 | 1.373188 |
| N10 | H33 | 1.012054 |
| N11 | C22 | 1.325632 |
| N11 | C24 | 1.322341 |
| N12 | C22 | 1.321812 |
| N12 | C26 | 1.317902 |
| C13 | C14 | 1.395213 |
| C13 | C15 | 1.385762 |
| C14 | C19 | 1.495437 |
| C14 | C16 | 1.387236 |
| C15 | C17 | 1.386843 |
| C15 | H28 | 1.080270 |
| C16 | C18 | 1.388071 |
| C16 | H29 | 1.082230 |
| C17 | C18 | 1.384873 |
| C17 | H31 | 1.081209 |
| C18 | H32 | 1.081666 |
| C21 | C23 | 1.510209 |
| C21 | H35 | 1.091352 |
| C21 | H34 | 1.088244 |
| C23 | H36 | 1.091137 |
| C23 | H37 | 1.090778 |
| C23 | H38 | 1.089573 |
| C24 | C25 | 1.397740 |
| C25 | C26 | 1.373149 |
| C25 | H39 | 1.079202 |
| C27 | H41 | 1.090406 |
| C27 | H40 | 1.089571 |
| C27 | H42 | 1.086514 |
Solvation input
| CPCM Dielectric | -0.03703234Eh |
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 | -2109.58843350 | Eh |
| Nuclear Repulsion | 2975.66904409 | Eh |
| Electronic Energy | -5085.25747759 | Eh |
| One Electron Energy | -8814.00230996 | Eh |
| Two Electron Energy | 3728.74483237 | Eh |
| Potential Energy | -4212.62432120 | Eh |
| Kinetic Energy | 2103.03588770 | Eh |
| Virial Ratio | 2.00311576 | |
| Dispersion correction | -0.024481887 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.34918 | -24.62142 | 0.72776 |
| y | 20.88125 | -18.50571 | 2.37555 |
| z | -1.67695 | -0.11444 | -1.79139 |
| μ [Debye] | 7.78552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.5884335 | Eh |
| Final Single Point Energy | -2109.61291539 | |
| CPCM Dielectric | -0.03703234 | Eh |
| Nuclear Repulsion | 2975.66904409 | Eh |
| Dispersion correction | -0.024481887 | Eh |
Report data
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