GENERAL INFO
| Title: | chlorimuron_methyl_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427568 |
| 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 | 1.721059 |
| S2 | C13 | 1.775663 |
| S2 | N9 | 1.663365 |
| S2 | O5 | 1.450624 |
| S2 | O4 | 1.445546 |
| O3 | C21 | 1.441659 |
| O3 | C19 | 1.314388 |
| O6 | C19 | 1.204688 |
| O7 | C20 | 1.210621 |
| O8 | C27 | 1.428482 |
| O8 | C24 | 1.312756 |
| N9 | C20 | 1.367870 |
| N9 | H30 | 1.026946 |
| N10 | C20 | 1.378225 |
| N10 | C22 | 1.373859 |
| N10 | H33 | 1.011949 |
| N11 | C22 | 1.325086 |
| N11 | C24 | 1.321830 |
| N12 | C22 | 1.321826 |
| N12 | C26 | 1.318175 |
| C13 | C14 | 1.396893 |
| C13 | C15 | 1.385653 |
| C14 | C19 | 1.493898 |
| C14 | C16 | 1.388073 |
| C15 | C17 | 1.387077 |
| C15 | H28 | 1.080096 |
| C16 | C18 | 1.387793 |
| C16 | H29 | 1.081773 |
| C17 | C18 | 1.383899 |
| C17 | H31 | 1.081180 |
| C18 | H32 | 1.081584 |
| C21 | C23 | 1.505847 |
| C21 | H34 | 1.091854 |
| C21 | H35 | 1.091517 |
| C23 | H36 | 1.090198 |
| C23 | H38 | 1.090096 |
| C23 | H37 | 1.089909 |
| C24 | C25 | 1.397707 |
| C25 | C26 | 1.373362 |
| C25 | H39 | 1.079332 |
| C27 | H42 | 1.090284 |
| C27 | H41 | 1.089516 |
| C27 | H40 | 1.086341 |
Solvation input
| CPCM Dielectric | -0.03719069Eh |
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 | -2109.58930423 | Eh |
| Nuclear Repulsion | 2980.61692746 | Eh |
| Electronic Energy | -5090.20623169 | Eh |
| One Electron Energy | -8823.96698828 | Eh |
| Two Electron Energy | 3733.76075659 | Eh |
| Potential Energy | -4212.62892437 | Eh |
| Kinetic Energy | 2103.03962015 | Eh |
| Virial Ratio | 2.00311439 | |
| Dispersion correction | -0.024259703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.49755 | -24.97823 | 0.51932 |
| y | 21.50316 | -19.27342 | 2.22974 |
| z | -1.54526 | -0.59665 | -2.14191 |
| μ [Debye] | 7.96894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58930423 | Eh |
| Final Single Point Energy | -2109.61356393 | |
| CPCM Dielectric | -0.03719069 | Eh |
| Nuclear Repulsion | 2980.61692746 | Eh |
| Dispersion correction | -0.024259703 | Eh |
Report data
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