GENERAL INFO
| Title: | chlorimuron_methyl_CONF57_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427527 |
| 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 | 1.717356 |
| S2 | C13 | 1.770452 |
| S2 | N9 | 1.661484 |
| S2 | O5 | 1.452541 |
| S2 | O4 | 1.446953 |
| O3 | C21 | 1.444816 |
| O3 | C19 | 1.315032 |
| O6 | C19 | 1.204279 |
| O7 | C20 | 1.213159 |
| O8 | C27 | 1.429023 |
| O8 | C24 | 1.315175 |
| N9 | C20 | 1.368707 |
| N9 | H30 | 1.030849 |
| N10 | C22 | 1.376421 |
| N10 | C20 | 1.375190 |
| N10 | H33 | 1.011788 |
| N11 | C22 | 1.324831 |
| N11 | C24 | 1.318178 |
| N12 | C26 | 1.322918 |
| N12 | C22 | 1.320282 |
| C13 | C14 | 1.395711 |
| C13 | C15 | 1.385373 |
| C14 | C19 | 1.496362 |
| C14 | C16 | 1.386396 |
| C15 | C17 | 1.386848 |
| C15 | H28 | 1.080054 |
| C16 | C18 | 1.388625 |
| C16 | H29 | 1.081827 |
| C17 | C18 | 1.384773 |
| C17 | H31 | 1.080747 |
| C18 | H32 | 1.081126 |
| C21 | C23 | 1.508880 |
| C21 | H35 | 1.090942 |
| C21 | H34 | 1.087601 |
| C23 | H37 | 1.090397 |
| C23 | H38 | 1.089745 |
| C23 | H36 | 1.088789 |
| C24 | C25 | 1.403514 |
| C25 | C26 | 1.367185 |
| C25 | H39 | 1.079008 |
| C27 | H41 | 1.089090 |
| C27 | H40 | 1.089001 |
| C27 | H42 | 1.085803 |
Solvation input
| CPCM Dielectric | -0.04690439Eh |
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 | -2109.58074837 | Eh |
| Nuclear Repulsion | 3018.12980392 | Eh |
| Electronic Energy | -5127.71055228 | Eh |
| One Electron Energy | -8900.21498228 | Eh |
| Two Electron Energy | 3772.50443000 | Eh |
| Potential Energy | -4212.62815157 | Eh |
| Kinetic Energy | 2103.04740320 | Eh |
| Virial Ratio | 2.00310661 | |
| Dispersion correction | -0.024466886 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.04771 | -8.73989 | -0.69217 |
| y | 15.67977 | -12.06980 | 3.60997 |
| z | -8.38308 | 6.35500 | -2.02808 |
| μ [Debye] | 10.67074 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58074837 | Eh |
| Final Single Point Energy | -2109.60521525 | |
| CPCM Dielectric | -0.04690439 | Eh |
| Nuclear Repulsion | 3018.12980392 | Eh |
| Dispersion correction | -0.024466886 | Eh |
Report data
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