GENERAL INFO
| Title: | chlorimuron_methyl_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427543 |
| 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 | 1.719661 |
| S2 | C13 | 1.773890 |
| S2 | N9 | 1.662486 |
| S2 | O5 | 1.451454 |
| S2 | O4 | 1.447022 |
| O3 | C21 | 1.443911 |
| O3 | C19 | 1.314863 |
| O6 | C19 | 1.205778 |
| O7 | C20 | 1.213050 |
| O8 | C27 | 1.428865 |
| O8 | C24 | 1.314756 |
| N9 | C20 | 1.367912 |
| N9 | H30 | 1.027521 |
| N10 | C20 | 1.375781 |
| N10 | C22 | 1.375190 |
| N10 | H33 | 1.011725 |
| N11 | C22 | 1.324742 |
| N11 | C24 | 1.322044 |
| N12 | C22 | 1.321818 |
| N12 | C26 | 1.319516 |
| C13 | C14 | 1.396890 |
| C13 | C15 | 1.385691 |
| C14 | C19 | 1.492925 |
| C14 | C16 | 1.387662 |
| C15 | C17 | 1.387185 |
| C15 | H28 | 1.079888 |
| C16 | C18 | 1.388114 |
| C16 | H29 | 1.081555 |
| C17 | C18 | 1.384016 |
| C17 | H31 | 1.080771 |
| C18 | H32 | 1.081166 |
| C21 | C23 | 1.505639 |
| C21 | H34 | 1.091420 |
| C21 | H35 | 1.091105 |
| C23 | H38 | 1.089979 |
| C23 | H37 | 1.089846 |
| C23 | H36 | 1.089551 |
| C24 | C25 | 1.396643 |
| C25 | C26 | 1.372676 |
| C25 | H39 | 1.079011 |
| C27 | H40 | 1.089757 |
| C27 | H42 | 1.089623 |
| C27 | H41 | 1.085837 |
Solvation input
| CPCM Dielectric | -0.04543293Eh |
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 | -2109.58440302 | Eh |
| Nuclear Repulsion | 2978.09150241 | Eh |
| Electronic Energy | -5087.67590544 | Eh |
| One Electron Energy | -8819.06620752 | Eh |
| Two Electron Energy | 3731.39030208 | Eh |
| Potential Energy | -4212.61326344 | Eh |
| Kinetic Energy | 2103.02886042 | Eh |
| Virial Ratio | 2.00311719 | |
| Dispersion correction | -0.024251215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.12089 | -25.52523 | 0.59566 |
| y | 21.39434 | -19.06337 | 2.33097 |
| z | -1.08386 | -1.16265 | -2.24651 |
| μ [Debye] | 8.36675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58440302 | Eh |
| Final Single Point Energy | -2109.60865424 | |
| CPCM Dielectric | -0.04543293 | Eh |
| Nuclear Repulsion | 2978.09150241 | Eh |
| Dispersion correction | -0.024251215 | Eh |
Report data
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