GENERAL INFO
| Title: | chlorimuron_methyl_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427562 |
| 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 | 1.717067 |
| S2 | C13 | 1.772987 |
| S2 | N9 | 1.663758 |
| S2 | O5 | 1.450715 |
| S2 | O4 | 1.445285 |
| O3 | C21 | 1.442146 |
| O3 | C19 | 1.316023 |
| O6 | C19 | 1.202856 |
| O7 | C20 | 1.211121 |
| O8 | C27 | 1.427189 |
| O8 | C24 | 1.313930 |
| N9 | C20 | 1.367811 |
| N9 | H30 | 1.029615 |
| N10 | C20 | 1.379125 |
| N10 | C22 | 1.374270 |
| N10 | H33 | 1.012050 |
| N11 | C22 | 1.325211 |
| N11 | C24 | 1.317471 |
| N12 | C26 | 1.322266 |
| N12 | C22 | 1.320534 |
| C13 | C14 | 1.395880 |
| C13 | C15 | 1.385563 |
| C14 | C19 | 1.496545 |
| C14 | C16 | 1.387375 |
| C15 | C17 | 1.386818 |
| C15 | H28 | 1.080389 |
| C16 | C18 | 1.388123 |
| C16 | H29 | 1.082223 |
| C17 | C18 | 1.384722 |
| C17 | H31 | 1.081192 |
| C18 | H32 | 1.081625 |
| C21 | C23 | 1.509962 |
| C21 | H35 | 1.090878 |
| C21 | H34 | 1.088314 |
| C23 | H38 | 1.090833 |
| C23 | H36 | 1.090505 |
| C23 | H37 | 1.089556 |
| C24 | C25 | 1.403784 |
| C25 | C26 | 1.368184 |
| C25 | H39 | 1.079315 |
| C27 | H40 | 1.089901 |
| C27 | H42 | 1.089856 |
| C27 | H41 | 1.086453 |
Solvation input
| CPCM Dielectric | -0.03849380Eh |
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 | -2109.58699423 | Eh |
| Nuclear Repulsion | 2998.38300569 | Eh |
| Electronic Energy | -5107.96999992 | Eh |
| One Electron Energy | -8860.59358742 | Eh |
| Two Electron Energy | 3752.62358749 | Eh |
| Potential Energy | -4212.63174402 | Eh |
| Kinetic Energy | 2103.04474980 | Eh |
| Virial Ratio | 2.00311084 | |
| Dispersion correction | -0.023721126 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.30929 | -9.84558 | -0.53628 |
| y | 16.23503 | -12.74127 | 3.49376 |
| z | -7.52859 | 5.65325 | -1.87535 |
| μ [Debye] | 10.17064 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58699423 | Eh |
| Final Single Point Energy | -2109.61071535 | |
| CPCM Dielectric | -0.0384938 | Eh |
| Nuclear Repulsion | 2998.38300569 | Eh |
| Dispersion correction | -0.023721126 | Eh |
Report data
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