GENERAL INFO
| Title: | chlorimuron_methyl_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427556 |
| 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 | 1.716568 |
| S2 | C13 | 1.773835 |
| S2 | N9 | 1.664298 |
| S2 | O5 | 1.451024 |
| S2 | O4 | 1.445185 |
| O3 | C21 | 1.442020 |
| O3 | C19 | 1.314358 |
| O6 | C19 | 1.203333 |
| O7 | C20 | 1.211116 |
| O8 | C27 | 1.426835 |
| O8 | C24 | 1.314070 |
| N9 | C20 | 1.366989 |
| N9 | H30 | 1.029699 |
| N10 | C20 | 1.378979 |
| N10 | C22 | 1.374062 |
| N10 | H33 | 1.011859 |
| N11 | C22 | 1.325321 |
| N11 | C24 | 1.317404 |
| N12 | C26 | 1.322048 |
| N12 | C22 | 1.320560 |
| C13 | C14 | 1.395337 |
| C13 | C15 | 1.385330 |
| C14 | C19 | 1.496135 |
| C14 | C16 | 1.387338 |
| C15 | C17 | 1.386804 |
| C15 | H28 | 1.080348 |
| C16 | C18 | 1.388203 |
| C16 | H29 | 1.082059 |
| C17 | C18 | 1.384681 |
| C17 | H31 | 1.081203 |
| C18 | H32 | 1.081585 |
| C21 | C23 | 1.505732 |
| C21 | H35 | 1.091791 |
| C21 | H34 | 1.091653 |
| C23 | H36 | 1.090156 |
| C23 | H37 | 1.090153 |
| C23 | H38 | 1.089888 |
| C24 | C25 | 1.403721 |
| C25 | C26 | 1.368180 |
| C25 | H39 | 1.079260 |
| C27 | H42 | 1.089891 |
| C27 | H40 | 1.089811 |
| C27 | H41 | 1.086470 |
Solvation input
| CPCM Dielectric | -0.03898711Eh |
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 | -2109.58809870 | Eh |
| Nuclear Repulsion | 2988.14855113 | Eh |
| Electronic Energy | -5097.73664983 | Eh |
| One Electron Energy | -8840.15296976 | Eh |
| Two Electron Energy | 3742.41631993 | Eh |
| Potential Energy | -4212.63925325 | Eh |
| Kinetic Energy | 2103.05115454 | Eh |
| Virial Ratio | 2.00310831 | |
| Dispersion correction | -0.023321900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.54071 | -11.16057 | -0.61986 |
| y | 12.99553 | -9.89882 | 3.09672 |
| z | -6.02327 | 3.78047 | -2.24280 |
| μ [Debye] | 9.84566 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.5880987 | Eh |
| Final Single Point Energy | -2109.6114206 | |
| CPCM Dielectric | -0.03898711 | Eh |
| Nuclear Repulsion | 2988.14855113 | Eh |
| Dispersion correction | -0.023321900 | Eh |
Report data
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