GENERAL INFO
| Title: | chlorimuron_methyl_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427551 |
| 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 | 1.718803 |
| S2 | C13 | 1.778138 |
| S2 | N9 | 1.667538 |
| S2 | O5 | 1.450312 |
| S2 | O4 | 1.446811 |
| O3 | C21 | 1.439748 |
| O3 | C19 | 1.315275 |
| O6 | C19 | 1.203703 |
| O7 | C20 | 1.210868 |
| O8 | C27 | 1.428045 |
| O8 | C24 | 1.312418 |
| N9 | C20 | 1.366137 |
| N9 | H30 | 1.024875 |
| N10 | C20 | 1.377750 |
| N10 | C22 | 1.371734 |
| N10 | H33 | 1.011951 |
| N11 | C22 | 1.325370 |
| N11 | C24 | 1.316460 |
| N12 | C26 | 1.325418 |
| N12 | C22 | 1.323102 |
| C13 | C14 | 1.398117 |
| C13 | C15 | 1.387094 |
| C14 | C19 | 1.493839 |
| C14 | C16 | 1.388867 |
| C15 | C17 | 1.386316 |
| C15 | H28 | 1.079631 |
| C16 | C18 | 1.386666 |
| C16 | H29 | 1.081729 |
| C17 | C18 | 1.384037 |
| C17 | H31 | 1.081289 |
| C18 | H32 | 1.081524 |
| C21 | C23 | 1.507714 |
| C21 | H35 | 1.089738 |
| C21 | H34 | 1.088723 |
| C23 | H37 | 1.090373 |
| C23 | H36 | 1.090246 |
| C23 | H38 | 1.090094 |
| C24 | C25 | 1.404025 |
| C25 | C26 | 1.367222 |
| C25 | H39 | 1.079246 |
| C27 | H40 | 1.089729 |
| C27 | H42 | 1.089726 |
| C27 | H41 | 1.086362 |
Solvation input
| CPCM Dielectric | -0.04051332Eh |
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 | -2109.58604724 | Eh |
| Nuclear Repulsion | 3010.15294261 | Eh |
| Electronic Energy | -5119.73898985 | Eh |
| One Electron Energy | -8882.62240084 | Eh |
| Two Electron Energy | 3762.88341099 | Eh |
| Potential Energy | -4212.62343382 | Eh |
| Kinetic Energy | 2103.03738658 | Eh |
| Virial Ratio | 2.00311391 | |
| Dispersion correction | -0.025322603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.88982 | -6.66050 | -1.77068 |
| y | 14.95355 | -11.66885 | 3.28470 |
| z | -10.35110 | 7.51736 | -2.83374 |
| μ [Debye] | 11.90979 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58604724 | Eh |
| Final Single Point Energy | -2109.61136984 | |
| CPCM Dielectric | -0.04051332 | Eh |
| Nuclear Repulsion | 3010.15294261 | Eh |
| Dispersion correction | -0.025322603 | Eh |
Report data
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