GENERAL INFO
| Title: | chlorimuron_methyl_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427558 |
| 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 | 1.717223 |
| S2 | C13 | 1.772234 |
| S2 | N9 | 1.663181 |
| S2 | O5 | 1.450697 |
| S2 | O4 | 1.445325 |
| O3 | C21 | 1.442241 |
| O3 | C19 | 1.315748 |
| O6 | C19 | 1.202902 |
| O7 | C20 | 1.210821 |
| O8 | C27 | 1.427380 |
| O8 | C24 | 1.313801 |
| N9 | C20 | 1.367961 |
| N9 | H30 | 1.029565 |
| N10 | C20 | 1.378714 |
| N10 | C22 | 1.374011 |
| N10 | H33 | 1.011874 |
| N11 | C22 | 1.325188 |
| N11 | C24 | 1.317367 |
| N12 | C26 | 1.322364 |
| N12 | C22 | 1.320652 |
| C13 | C14 | 1.395621 |
| C13 | C15 | 1.385386 |
| C14 | C19 | 1.496773 |
| C14 | C16 | 1.387155 |
| C15 | C17 | 1.386914 |
| C15 | H28 | 1.080370 |
| C16 | C18 | 1.388252 |
| C16 | H29 | 1.082176 |
| C17 | C18 | 1.384750 |
| C17 | H31 | 1.081221 |
| C18 | H32 | 1.081577 |
| C21 | C23 | 1.509597 |
| C21 | H35 | 1.090719 |
| C21 | H34 | 1.088308 |
| C23 | H37 | 1.090817 |
| C23 | H38 | 1.090314 |
| C23 | H36 | 1.089422 |
| C24 | C25 | 1.403798 |
| C25 | C26 | 1.368176 |
| C25 | H39 | 1.079285 |
| C27 | H40 | 1.089826 |
| C27 | H41 | 1.089817 |
| C27 | H42 | 1.086430 |
Solvation input
| CPCM Dielectric | -0.03863576Eh |
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 | -2109.58738201 | Eh |
| Nuclear Repulsion | 2994.85138665 | Eh |
| Electronic Energy | -5104.43876866 | Eh |
| One Electron Energy | -8853.54699646 | Eh |
| Two Electron Energy | 3749.10822780 | Eh |
| Potential Energy | -4212.63723689 | Eh |
| Kinetic Energy | 2103.04985487 | Eh |
| Virial Ratio | 2.00310859 | |
| Dispersion correction | -0.023657509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.94483 | -9.56844 | -0.62361 |
| y | 15.08394 | -11.78692 | 3.29702 |
| z | -7.89419 | 5.92260 | -1.97159 |
| μ [Debye] | 9.89226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58738201 | Eh |
| Final Single Point Energy | -2109.61103952 | |
| CPCM Dielectric | -0.03863576 | Eh |
| Nuclear Repulsion | 2994.85138665 | Eh |
| Dispersion correction | -0.023657509 | Eh |
Report data
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