GENERAL INFO
| Title: | chlorimuron_methyl_CONF19_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427540 |
| 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 | 1.719784 |
| S2 | C13 | 1.773978 |
| S2 | N9 | 1.663597 |
| S2 | O5 | 1.451767 |
| S2 | O4 | 1.447200 |
| O3 | C21 | 1.444005 |
| O3 | C19 | 1.316168 |
| O6 | C19 | 1.205057 |
| O7 | C20 | 1.213339 |
| O8 | C27 | 1.429086 |
| O8 | C24 | 1.314937 |
| N9 | C20 | 1.369199 |
| N9 | H30 | 1.028239 |
| N10 | C22 | 1.376383 |
| N10 | C20 | 1.375180 |
| N10 | H33 | 1.012066 |
| N11 | C22 | 1.324169 |
| N11 | C24 | 1.321517 |
| N12 | C22 | 1.321365 |
| N12 | C26 | 1.319730 |
| C13 | C14 | 1.396668 |
| C13 | C15 | 1.385364 |
| C14 | C19 | 1.493609 |
| C14 | C16 | 1.387596 |
| C15 | C17 | 1.386987 |
| C15 | H28 | 1.079308 |
| C16 | C18 | 1.387950 |
| C16 | H29 | 1.081305 |
| C17 | C18 | 1.383657 |
| C17 | H31 | 1.080580 |
| C18 | H32 | 1.081111 |
| C21 | C23 | 1.508767 |
| C21 | H35 | 1.090219 |
| C21 | H34 | 1.087566 |
| C23 | H38 | 1.090035 |
| C23 | H36 | 1.089507 |
| C23 | H37 | 1.089068 |
| C24 | C25 | 1.396857 |
| C25 | C26 | 1.372701 |
| C25 | H39 | 1.078882 |
| C27 | H41 | 1.089826 |
| C27 | H42 | 1.089785 |
| C27 | H40 | 1.085844 |
Solvation input
| CPCM Dielectric | -0.04452203Eh |
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 | -2109.58213508 | Eh |
| Nuclear Repulsion | 3015.34823705 | Eh |
| Electronic Energy | -5124.93037213 | Eh |
| One Electron Energy | -8893.55595041 | Eh |
| Two Electron Energy | 3768.62557828 | Eh |
| Potential Energy | -4212.62724234 | Eh |
| Kinetic Energy | 2103.04510726 | Eh |
| Virial Ratio | 2.00310836 | |
| Dispersion correction | -0.025321149 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.78687 | -20.41565 | 0.37122 |
| y | 18.79764 | -16.20160 | 2.59603 |
| z | -0.92351 | -1.12695 | -2.05046 |
| μ [Debye] | 8.46139 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58213508 | Eh |
| Final Single Point Energy | -2109.60745623 | |
| CPCM Dielectric | -0.04452203 | Eh |
| Nuclear Repulsion | 3015.34823705 | Eh |
| Dispersion correction | -0.025321149 | Eh |
Report data
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