GENERAL INFO
| Title: | chlorimuron_methyl_CONF75_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427516 |
| 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 | 1.717644 |
| S2 | C13 | 1.772735 |
| S2 | N9 | 1.664001 |
| S2 | O5 | 1.452226 |
| S2 | O4 | 1.447067 |
| O3 | C21 | 1.442438 |
| O3 | C19 | 1.316030 |
| O6 | C19 | 1.204552 |
| O7 | C20 | 1.212939 |
| O8 | C27 | 1.429254 |
| O8 | C24 | 1.313716 |
| N9 | C20 | 1.365916 |
| N9 | H30 | 1.026206 |
| N10 | C20 | 1.375386 |
| N10 | C22 | 1.374469 |
| N10 | H33 | 1.011944 |
| N11 | C22 | 1.325243 |
| N11 | C24 | 1.317546 |
| N12 | C26 | 1.326008 |
| N12 | C22 | 1.322561 |
| C13 | C14 | 1.396052 |
| C13 | C15 | 1.386799 |
| C14 | C19 | 1.494703 |
| C14 | C16 | 1.387775 |
| C15 | C17 | 1.386128 |
| C15 | H28 | 1.079660 |
| C16 | C18 | 1.387283 |
| C16 | H29 | 1.081640 |
| C17 | C18 | 1.384744 |
| C17 | H31 | 1.080804 |
| C18 | H32 | 1.081090 |
| C21 | C23 | 1.507358 |
| C21 | H35 | 1.090889 |
| C21 | H34 | 1.088506 |
| C23 | H38 | 1.089643 |
| C23 | H37 | 1.089631 |
| C23 | H36 | 1.089620 |
| C24 | C25 | 1.403969 |
| C25 | C26 | 1.366033 |
| C25 | H39 | 1.078969 |
| C27 | H41 | 1.088983 |
| C27 | H40 | 1.088966 |
| C27 | H42 | 1.085735 |
Solvation input
| CPCM Dielectric | -0.05128855Eh |
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 | -2109.58181209 | Eh |
| Nuclear Repulsion | 3024.95929554 | Eh |
| Electronic Energy | -5134.54110763 | Eh |
| One Electron Energy | -8912.31825449 | Eh |
| Two Electron Energy | 3777.77714686 | Eh |
| Potential Energy | -4212.61742575 | Eh |
| Kinetic Energy | 2103.03561366 | Eh |
| Virial Ratio | 2.00311274 | |
| Dispersion correction | -0.026080004 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.67696 | -6.41979 | -1.74283 |
| y | 16.37601 | -12.55162 | 3.82439 |
| z | -11.24035 | 8.23471 | -3.00564 |
| μ [Debye] | 13.13332 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58181209 | Eh |
| Final Single Point Energy | -2109.6078921 | |
| CPCM Dielectric | -0.05128855 | Eh |
| Nuclear Repulsion | 3024.95929554 | Eh |
| Dispersion correction | -0.026080004 | Eh |
Report data
This HTML file
