GENERAL INFO
| Title: | chlorimuron_methyl_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427531 |
| 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 | 1.719452 |
| S2 | C13 | 1.769250 |
| S2 | N9 | 1.662799 |
| S2 | O4 | 1.452068 |
| S2 | O5 | 1.446319 |
| O3 | C21 | 1.444009 |
| O3 | C19 | 1.312766 |
| O6 | C19 | 1.205675 |
| O7 | C20 | 1.212944 |
| O8 | C27 | 1.429203 |
| O8 | C24 | 1.314503 |
| N9 | C20 | 1.367369 |
| N9 | H30 | 1.027166 |
| N10 | C20 | 1.375374 |
| N10 | C22 | 1.374953 |
| N10 | H33 | 1.011928 |
| N11 | C22 | 1.325336 |
| N11 | C24 | 1.322573 |
| N12 | C22 | 1.321720 |
| N12 | C26 | 1.319343 |
| C13 | C14 | 1.394496 |
| C13 | C15 | 1.386103 |
| C14 | C19 | 1.495534 |
| C14 | C16 | 1.386793 |
| C15 | C17 | 1.386547 |
| C15 | H28 | 1.079945 |
| C16 | C18 | 1.388093 |
| C16 | H29 | 1.081748 |
| C17 | C18 | 1.385054 |
| C17 | H31 | 1.080774 |
| C18 | H32 | 1.081154 |
| C21 | C23 | 1.505829 |
| C21 | H35 | 1.091680 |
| C21 | H34 | 1.090763 |
| C23 | H38 | 1.089786 |
| C23 | H37 | 1.089774 |
| C23 | H36 | 1.089458 |
| C24 | C25 | 1.396885 |
| C25 | C26 | 1.372440 |
| C25 | H39 | 1.079063 |
| C27 | H41 | 1.089859 |
| C27 | H42 | 1.088948 |
| C27 | H40 | 1.085889 |
Solvation input
| CPCM Dielectric | -0.04559471Eh |
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 | -2109.58466691 | Eh |
| Nuclear Repulsion | 2963.98077635 | Eh |
| Electronic Energy | -5073.56544326 | Eh |
| One Electron Energy | -8790.71035416 | Eh |
| Two Electron Energy | 3717.14491089 | Eh |
| Potential Energy | -4212.61535201 | Eh |
| Kinetic Energy | 2103.03068510 | Eh |
| Virial Ratio | 2.00311645 | |
| Dispersion correction | -0.024173294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.11690 | -27.66775 | 0.44915 |
| y | 21.98123 | -19.68064 | 2.30059 |
| z | 3.87922 | -1.86853 | 2.01069 |
| μ [Debye] | 7.84972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58466691 | Eh |
| Final Single Point Energy | -2109.6088402 | |
| CPCM Dielectric | -0.04559471 | Eh |
| Nuclear Repulsion | 2963.98077635 | Eh |
| Dispersion correction | -0.024173294 | Eh |
Report data
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