GENERAL INFO
| Title: | chlorimuron_methyl_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427513 |
| 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 | 1.719280 |
| S2 | C13 | 1.778605 |
| S2 | N9 | 1.661978 |
| S2 | O4 | 1.450232 |
| S2 | O5 | 1.450034 |
| O3 | C21 | 1.441501 |
| O3 | C19 | 1.315248 |
| O6 | C19 | 1.205779 |
| O7 | C20 | 1.211980 |
| O8 | C27 | 1.429226 |
| O8 | C24 | 1.314239 |
| N9 | C20 | 1.371257 |
| N9 | H30 | 1.029005 |
| N10 | C22 | 1.375801 |
| N10 | C20 | 1.374860 |
| N10 | H33 | 1.012022 |
| N11 | C22 | 1.325231 |
| N11 | C24 | 1.322477 |
| N12 | C22 | 1.321028 |
| N12 | C26 | 1.320209 |
| C13 | C14 | 1.396066 |
| C13 | C15 | 1.385585 |
| C14 | C19 | 1.490883 |
| C14 | C16 | 1.387672 |
| C15 | C17 | 1.387124 |
| C15 | H28 | 1.081304 |
| C16 | C18 | 1.387109 |
| C16 | H29 | 1.081706 |
| C17 | C18 | 1.385134 |
| C17 | H31 | 1.080901 |
| C18 | H32 | 1.081102 |
| C21 | C23 | 1.506199 |
| C21 | H35 | 1.091357 |
| C21 | H34 | 1.091022 |
| C23 | H37 | 1.090153 |
| C23 | H38 | 1.089826 |
| C23 | H36 | 1.089468 |
| C24 | C25 | 1.396700 |
| C25 | C26 | 1.372739 |
| C25 | H39 | 1.079422 |
| C27 | H40 | 1.089887 |
| C27 | H41 | 1.089743 |
| C27 | H42 | 1.085762 |
Solvation input
| CPCM Dielectric | -0.05489772Eh |
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 | -2109.58246775 | Eh |
| Nuclear Repulsion | 2917.12468213 | Eh |
| Electronic Energy | -5026.70714988 | Eh |
| One Electron Energy | -8696.64637656 | Eh |
| Two Electron Energy | 3669.93922668 | Eh |
| Potential Energy | -4212.60677193 | Eh |
| Kinetic Energy | 2103.02430418 | Eh |
| Virial Ratio | 2.00311844 | |
| Dispersion correction | -0.023334057 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.24199 | -29.16494 | -0.92295 |
| y | 15.66482 | -16.50712 | -0.84230 |
| z | -7.86473 | 4.42379 | -3.44094 |
| μ [Debye] | 9.30498 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58246775 | Eh |
| Final Single Point Energy | -2109.60580181 | |
| CPCM Dielectric | -0.05489772 | Eh |
| Nuclear Repulsion | 2917.12468213 | Eh |
| Dispersion correction | -0.023334057 | Eh |
Report data
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