GENERAL INFO
| Title: | chlorimuron_methyl_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427519 |
| 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 | 1.717647 |
| S2 | C13 | 1.773859 |
| S2 | N9 | 1.664224 |
| S2 | O4 | 1.451699 |
| S2 | O5 | 1.447572 |
| O3 | C21 | 1.442252 |
| O3 | C19 | 1.315057 |
| O6 | C19 | 1.205421 |
| O7 | C20 | 1.212791 |
| O8 | C27 | 1.429088 |
| O8 | C24 | 1.313941 |
| N9 | C20 | 1.365774 |
| N9 | H30 | 1.026317 |
| N10 | C20 | 1.375568 |
| N10 | C22 | 1.374071 |
| N10 | H33 | 1.011860 |
| N11 | C22 | 1.325482 |
| N11 | C24 | 1.317392 |
| N12 | C26 | 1.326065 |
| N12 | C22 | 1.322545 |
| C13 | C14 | 1.397017 |
| C13 | C15 | 1.386769 |
| C14 | C19 | 1.493905 |
| C14 | C16 | 1.387956 |
| C15 | C17 | 1.386256 |
| C15 | H28 | 1.079630 |
| C16 | C18 | 1.387190 |
| C16 | H29 | 1.081594 |
| C17 | C18 | 1.384441 |
| C17 | H31 | 1.080839 |
| C18 | H32 | 1.081057 |
| C21 | C23 | 1.507108 |
| C21 | H34 | 1.090694 |
| C21 | H35 | 1.088479 |
| C23 | H37 | 1.089939 |
| C23 | H38 | 1.089775 |
| C23 | H36 | 1.089674 |
| C24 | C25 | 1.403871 |
| C25 | C26 | 1.365982 |
| C25 | H39 | 1.079096 |
| C27 | H40 | 1.089128 |
| C27 | H41 | 1.089016 |
| C27 | H42 | 1.085786 |
Solvation input
| CPCM Dielectric | -0.05037858Eh |
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 | -2109.58157400 | Eh |
| Nuclear Repulsion | 3014.25985204 | Eh |
| Electronic Energy | -5123.84142604 | Eh |
| One Electron Energy | -8890.96411923 | Eh |
| Two Electron Energy | 3767.12269319 | Eh |
| Potential Energy | -4212.61501069 | Eh |
| Kinetic Energy | 2103.03343669 | Eh |
| Virial Ratio | 2.00311366 | |
| Dispersion correction | -0.025669297 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.11540 | 1.26547 | -3.84992 |
| y | -2.38031 | 2.24178 | -0.13853 |
| z | 18.10726 | -14.91727 | 3.18999 |
| μ [Debye] | 12.71334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.581574 | Eh |
| Final Single Point Energy | -2109.6072433 | |
| CPCM Dielectric | -0.05037858 | Eh |
| Nuclear Repulsion | 3014.25985204 | Eh |
| Dispersion correction | -0.025669297 | Eh |
Report data
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