GENERAL INFO
| Title: | chlorimuron_methyl_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427564 |
| 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 | 1.717866 |
| S2 | C13 | 1.778577 |
| S2 | N9 | 1.667381 |
| S2 | O5 | 1.449230 |
| S2 | O4 | 1.446860 |
| O3 | C21 | 1.441162 |
| O3 | C19 | 1.314829 |
| O6 | C19 | 1.204418 |
| O7 | C20 | 1.211071 |
| O8 | C27 | 1.427685 |
| O8 | C24 | 1.312881 |
| N9 | C20 | 1.365562 |
| N9 | H30 | 1.025178 |
| N10 | C20 | 1.378102 |
| N10 | C22 | 1.371983 |
| N10 | H33 | 1.011933 |
| N11 | C22 | 1.325651 |
| N11 | C24 | 1.316582 |
| N12 | C26 | 1.324698 |
| N12 | C22 | 1.322464 |
| C13 | C14 | 1.398580 |
| C13 | C15 | 1.387137 |
| C14 | C19 | 1.494996 |
| C14 | C16 | 1.389925 |
| C15 | C17 | 1.386022 |
| C15 | H28 | 1.079727 |
| C16 | C18 | 1.386297 |
| C16 | H29 | 1.081549 |
| C17 | C18 | 1.383623 |
| C17 | H31 | 1.081260 |
| C18 | H32 | 1.081499 |
| C21 | C23 | 1.510564 |
| C21 | H35 | 1.091235 |
| C21 | H34 | 1.088499 |
| C23 | H38 | 1.090590 |
| C23 | H37 | 1.088600 |
| C23 | H36 | 1.088502 |
| C24 | C25 | 1.403714 |
| C25 | C26 | 1.367244 |
| C25 | H39 | 1.079208 |
| C27 | H40 | 1.089831 |
| C27 | H42 | 1.089715 |
| C27 | H41 | 1.086379 |
Solvation input
| CPCM Dielectric | -0.04007267Eh |
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 | -2109.58651187 | Eh |
| Nuclear Repulsion | 3006.71704895 | Eh |
| Electronic Energy | -5116.30356083 | Eh |
| One Electron Energy | -8875.93088764 | Eh |
| Two Electron Energy | 3759.62732681 | Eh |
| Potential Energy | -4212.62754737 | Eh |
| Kinetic Energy | 2103.04103550 | Eh |
| Virial Ratio | 2.00311239 | |
| Dispersion correction | -0.025475924 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.47967 | -6.42965 | -1.94998 |
| y | 9.73957 | -7.11234 | 2.62723 |
| z | -8.25864 | 5.24941 | -3.00923 |
| μ [Debye] | 11.29892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58651187 | Eh |
| Final Single Point Energy | -2109.6119878 | |
| CPCM Dielectric | -0.04007267 | Eh |
| Nuclear Repulsion | 3006.71704895 | Eh |
| Dispersion correction | -0.025475924 | Eh |
Report data
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