GENERAL INFO
| Title: | chlorimuron_methyl_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427541 |
| 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 | 1.719671 |
| S2 | C13 | 1.774087 |
| S2 | N9 | 1.664300 |
| S2 | O4 | 1.451902 |
| S2 | O5 | 1.447021 |
| O3 | C21 | 1.444168 |
| O3 | C19 | 1.315841 |
| O6 | C19 | 1.205166 |
| O7 | C20 | 1.213042 |
| O8 | C27 | 1.428904 |
| O8 | C24 | 1.314889 |
| N9 | C20 | 1.369044 |
| N9 | H30 | 1.027935 |
| N10 | C22 | 1.376314 |
| N10 | C20 | 1.375354 |
| N10 | H33 | 1.011851 |
| N11 | C22 | 1.324186 |
| N11 | C24 | 1.321540 |
| N12 | C22 | 1.321655 |
| N12 | C26 | 1.319679 |
| C13 | C14 | 1.396717 |
| C13 | C15 | 1.385699 |
| C14 | C19 | 1.493746 |
| C14 | C16 | 1.387484 |
| C15 | C17 | 1.386965 |
| C15 | H28 | 1.079739 |
| C16 | C18 | 1.388040 |
| C16 | H29 | 1.081586 |
| C17 | C18 | 1.384113 |
| C17 | H31 | 1.080740 |
| C18 | H32 | 1.081087 |
| C21 | C23 | 1.509305 |
| C21 | H34 | 1.090477 |
| C21 | H35 | 1.087517 |
| C23 | H36 | 1.090238 |
| C23 | H38 | 1.089818 |
| C23 | H37 | 1.088852 |
| C24 | C25 | 1.396950 |
| C25 | C26 | 1.372650 |
| C25 | H39 | 1.079057 |
| C27 | H40 | 1.089670 |
| C27 | H42 | 1.089553 |
| C27 | H41 | 1.085772 |
Solvation input
| CPCM Dielectric | -0.04437876Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58204326 | Eh |
| Nuclear Repulsion | 3014.81045240 | Eh |
| Electronic Energy | -5124.39249566 | Eh |
| One Electron Energy | -8892.47564305 | Eh |
| Two Electron Energy | 3768.08314739 | Eh |
| Potential Energy | -4212.61990853 | Eh |
| Kinetic Energy | 2103.03786527 | Eh |
| Virial Ratio | 2.00311177 | |
| Dispersion correction | -0.025314999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.25531 | -20.24423 | 0.01108 |
| y | 18.67731 | -16.24746 | 2.42985 |
| z | 5.69533 | -3.42923 | 2.26610 |
| μ [Debye] | 8.44532 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58204326 | Eh |
| Final Single Point Energy | -2109.60735826 | |
| CPCM Dielectric | -0.04437876 | Eh |
| Nuclear Repulsion | 3014.8104524 | Eh |
| Dispersion correction | -0.025314999 | Eh |
Report data
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