GENERAL INFO
| Title: | chlorimuron_methyl_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427549 |
| 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 | 1.719081 |
| S2 | C13 | 1.776460 |
| S2 | N9 | 1.666351 |
| S2 | O5 | 1.450013 |
| S2 | O4 | 1.446590 |
| O3 | C21 | 1.438862 |
| O3 | C19 | 1.315785 |
| O6 | C19 | 1.203572 |
| O7 | C20 | 1.210169 |
| O8 | C27 | 1.428029 |
| O8 | C24 | 1.312471 |
| N9 | C20 | 1.365709 |
| N9 | H30 | 1.025447 |
| N10 | C20 | 1.378136 |
| N10 | C22 | 1.371857 |
| N10 | H33 | 1.011914 |
| N11 | C22 | 1.325171 |
| N11 | C24 | 1.316518 |
| N12 | C26 | 1.324512 |
| N12 | C22 | 1.322539 |
| C13 | C14 | 1.397219 |
| C13 | C15 | 1.386742 |
| C14 | C19 | 1.493778 |
| C14 | C16 | 1.388478 |
| C15 | C17 | 1.386119 |
| C15 | H28 | 1.079895 |
| C16 | C18 | 1.386759 |
| C16 | H29 | 1.081853 |
| C17 | C18 | 1.384201 |
| C17 | H31 | 1.081215 |
| C18 | H32 | 1.081462 |
| C21 | C23 | 1.509568 |
| C21 | H34 | 1.090343 |
| C21 | H35 | 1.087910 |
| C23 | H36 | 1.090750 |
| C23 | H38 | 1.090326 |
| C23 | H37 | 1.089544 |
| C24 | C25 | 1.404023 |
| C25 | C26 | 1.366989 |
| C25 | H39 | 1.079287 |
| C27 | H41 | 1.089802 |
| C27 | H40 | 1.089676 |
| C27 | H42 | 1.086307 |
Solvation input
| CPCM Dielectric | -0.04073982Eh |
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 | -2109.58722454 | Eh |
| Nuclear Repulsion | 2991.33925267 | Eh |
| Electronic Energy | -5100.92647721 | Eh |
| One Electron Energy | -8845.12804797 | Eh |
| Two Electron Energy | 3744.20157076 | Eh |
| Potential Energy | -4212.63939818 | Eh |
| Kinetic Energy | 2103.05217365 | Eh |
| Virial Ratio | 2.00310741 | |
| Dispersion correction | -0.024245053 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.17615 | -8.03174 | -1.85560 |
| y | 14.81105 | -11.80400 | 3.00705 |
| z | -10.41068 | 7.39816 | -3.01252 |
| μ [Debye] | 11.80251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58722454 | Eh |
| Final Single Point Energy | -2109.61146959 | |
| CPCM Dielectric | -0.04073982 | Eh |
| Nuclear Repulsion | 2991.33925267 | Eh |
| Dispersion correction | -0.024245053 | Eh |
Report data
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