GENERAL INFO
| Title: | chlorimuron_methyl_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427529 |
| 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 | 1.717052 |
| S2 | C13 | 1.776978 |
| S2 | N9 | 1.665936 |
| S2 | O5 | 1.450137 |
| S2 | O4 | 1.447914 |
| O3 | C21 | 1.443354 |
| O3 | C19 | 1.314055 |
| O6 | C19 | 1.206320 |
| O7 | C20 | 1.213477 |
| O8 | C27 | 1.428594 |
| O8 | C24 | 1.314538 |
| N9 | C20 | 1.366139 |
| N9 | H30 | 1.025480 |
| N10 | C20 | 1.375040 |
| N10 | C22 | 1.374138 |
| N10 | H33 | 1.011750 |
| N11 | C22 | 1.325612 |
| N11 | C24 | 1.317353 |
| N12 | C26 | 1.325694 |
| N12 | C22 | 1.322222 |
| C13 | C14 | 1.398836 |
| C13 | C15 | 1.387151 |
| C14 | C19 | 1.494071 |
| C14 | C16 | 1.389645 |
| C15 | C17 | 1.386113 |
| C15 | H28 | 1.079379 |
| C16 | C18 | 1.386464 |
| C16 | H29 | 1.081230 |
| C17 | C18 | 1.383518 |
| C17 | H31 | 1.080817 |
| C18 | H32 | 1.081024 |
| C21 | C23 | 1.510312 |
| C21 | H35 | 1.090520 |
| C21 | H34 | 1.087981 |
| C23 | H38 | 1.090032 |
| C23 | H37 | 1.088433 |
| C23 | H36 | 1.088399 |
| C24 | C25 | 1.403009 |
| C25 | C26 | 1.366261 |
| C25 | H39 | 1.078991 |
| C27 | H40 | 1.089140 |
| C27 | H42 | 1.088985 |
| C27 | H41 | 1.085801 |
Solvation input
| CPCM Dielectric | -0.04921671Eh |
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 | -2109.58147565 | Eh |
| Nuclear Repulsion | 3008.94572956 | Eh |
| Electronic Energy | -5118.52720521 | Eh |
| One Electron Energy | -8880.48699452 | Eh |
| Two Electron Energy | 3761.95978930 | Eh |
| Potential Energy | -4212.61439076 | Eh |
| Kinetic Energy | 2103.03291510 | Eh |
| Virial Ratio | 2.00311386 | |
| Dispersion correction | -0.025563395 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.33597 | -6.36985 | -2.03388 |
| y | 9.71417 | -6.89086 | 2.82331 |
| z | -8.34094 | 5.16073 | -3.18020 |
| μ [Debye] | 11.98194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58147565 | Eh |
| Final Single Point Energy | -2109.60703905 | |
| CPCM Dielectric | -0.04921671 | Eh |
| Nuclear Repulsion | 3008.94572956 | Eh |
| Dispersion correction | -0.025563395 | Eh |
Report data
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