GENERAL INFO
| Title: | chlorimuron_methyl_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427536 |
| 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 | 1.718549 |
| S2 | C13 | 1.776704 |
| S2 | N9 | 1.663606 |
| S2 | O4 | 1.452332 |
| S2 | O5 | 1.446838 |
| O3 | C21 | 1.443024 |
| O3 | C19 | 1.314556 |
| O6 | C19 | 1.205789 |
| O7 | C20 | 1.213066 |
| O8 | C27 | 1.428997 |
| O8 | C24 | 1.315212 |
| N9 | C20 | 1.368625 |
| N9 | H30 | 1.029034 |
| N10 | C22 | 1.376876 |
| N10 | C20 | 1.375576 |
| N10 | H33 | 1.011829 |
| N11 | C22 | 1.324044 |
| N11 | C24 | 1.320854 |
| N12 | C22 | 1.321349 |
| N12 | C26 | 1.319899 |
| C13 | C14 | 1.397045 |
| C13 | C15 | 1.385503 |
| C14 | C19 | 1.492529 |
| C14 | C16 | 1.387938 |
| C15 | C17 | 1.386924 |
| C15 | H28 | 1.079803 |
| C16 | C18 | 1.387833 |
| C16 | H29 | 1.081456 |
| C17 | C18 | 1.384035 |
| C17 | H31 | 1.080731 |
| C18 | H32 | 1.081064 |
| C21 | C23 | 1.505473 |
| C21 | H35 | 1.091655 |
| C21 | H34 | 1.091107 |
| C23 | H36 | 1.089967 |
| C23 | H37 | 1.089885 |
| C23 | H38 | 1.089361 |
| C24 | C25 | 1.396966 |
| C25 | C26 | 1.372846 |
| C25 | H39 | 1.079123 |
| C27 | H40 | 1.089911 |
| C27 | H42 | 1.089530 |
| C27 | H41 | 1.085687 |
Solvation input
| CPCM Dielectric | -0.04457420Eh |
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 | -2109.58231653 | Eh |
| Nuclear Repulsion | 3016.39611200 | Eh |
| Electronic Energy | -5125.97842853 | Eh |
| One Electron Energy | -8895.64721394 | Eh |
| Two Electron Energy | 3769.66878541 | Eh |
| Potential Energy | -4212.62964256 | Eh |
| Kinetic Energy | 2103.04732603 | Eh |
| Virial Ratio | 2.00310739 | |
| Dispersion correction | -0.025210316 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.02060 | -22.09536 | -0.07475 |
| y | 20.22000 | -17.85075 | 2.36925 |
| z | 4.05732 | -1.74767 | 2.30965 |
| μ [Debye] | 8.41231 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58231653 | Eh |
| Final Single Point Energy | -2109.60752684 | |
| CPCM Dielectric | -0.0445742 | Eh |
| Nuclear Repulsion | 3016.396112 | Eh |
| Dispersion correction | -0.025210316 | Eh |
Report data
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