GENERAL INFO
| Title: | chlorimuron_methyl_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427512 |
| 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 | 1.719495 |
| S2 | C13 | 1.779354 |
| S2 | N9 | 1.660955 |
| S2 | O5 | 1.450349 |
| S2 | O4 | 1.450195 |
| O3 | C21 | 1.441493 |
| O3 | C19 | 1.316404 |
| O6 | C19 | 1.205030 |
| O7 | C20 | 1.211572 |
| O8 | C27 | 1.430071 |
| O8 | C24 | 1.314329 |
| N9 | C20 | 1.371778 |
| N9 | H30 | 1.028410 |
| N10 | C22 | 1.377150 |
| N10 | C20 | 1.374961 |
| N10 | H33 | 1.011954 |
| N11 | C22 | 1.324700 |
| N11 | C24 | 1.322721 |
| N12 | C22 | 1.321293 |
| N12 | C26 | 1.320794 |
| C13 | C14 | 1.396677 |
| C13 | C15 | 1.385218 |
| C14 | C19 | 1.491414 |
| C14 | C16 | 1.387637 |
| C15 | C17 | 1.387439 |
| C15 | H28 | 1.080987 |
| C16 | C18 | 1.387157 |
| C16 | H29 | 1.081729 |
| C17 | C18 | 1.384843 |
| C17 | H31 | 1.080888 |
| C18 | H32 | 1.081091 |
| C21 | C23 | 1.508891 |
| C21 | H35 | 1.090556 |
| C21 | H34 | 1.088348 |
| C23 | H37 | 1.090043 |
| C23 | H38 | 1.089869 |
| C23 | H36 | 1.089120 |
| C24 | C25 | 1.396924 |
| C25 | C26 | 1.372886 |
| C25 | H39 | 1.079584 |
| C27 | H40 | 1.090582 |
| C27 | H42 | 1.090526 |
| C27 | H41 | 1.085974 |
Solvation input
| CPCM Dielectric | -0.05450246Eh |
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 | -2109.58124056 | Eh |
| Nuclear Repulsion | 2904.24801848 | Eh |
| Electronic Energy | -5013.82925904 | Eh |
| One Electron Energy | -8670.98112043 | Eh |
| Two Electron Energy | 3657.15186139 | Eh |
| Potential Energy | -4212.60076914 | Eh |
| Kinetic Energy | 2103.01952858 | Eh |
| Virial Ratio | 2.00312014 | |
| Dispersion correction | -0.022977263 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.04479 | -31.78340 | -1.73861 |
| y | 18.76278 | -18.14361 | 0.61917 |
| z | 7.58090 | -4.51479 | 3.06611 |
| μ [Debye] | 9.09637 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58124056 | Eh |
| Final Single Point Energy | -2109.60421782 | |
| CPCM Dielectric | -0.05450246 | Eh |
| Nuclear Repulsion | 2904.24801848 | Eh |
| Dispersion correction | -0.022977263 | Eh |
Report data
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