GENERAL INFO
| Title: | chlorimuron_methyl_CONF99_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427511 |
| 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 | 1.719109 |
| S2 | C13 | 1.779206 |
| S2 | N9 | 1.662708 |
| S2 | O4 | 1.450152 |
| S2 | O5 | 1.449944 |
| O3 | C21 | 1.441946 |
| O3 | C19 | 1.316672 |
| O6 | C19 | 1.205195 |
| O7 | C20 | 1.211815 |
| O8 | C27 | 1.429406 |
| O8 | C24 | 1.314150 |
| N9 | C20 | 1.371425 |
| N9 | H30 | 1.029023 |
| N10 | C22 | 1.375906 |
| N10 | C20 | 1.375201 |
| N10 | H33 | 1.011971 |
| N11 | C22 | 1.325177 |
| N11 | C24 | 1.322410 |
| N12 | C22 | 1.320891 |
| N12 | C26 | 1.319961 |
| C13 | C14 | 1.396260 |
| C13 | C15 | 1.384894 |
| C14 | C19 | 1.491040 |
| C14 | C16 | 1.387610 |
| C15 | C17 | 1.387375 |
| C15 | H28 | 1.080953 |
| C16 | C18 | 1.387013 |
| C16 | H29 | 1.081592 |
| C17 | C18 | 1.384749 |
| C17 | H31 | 1.080802 |
| C18 | H32 | 1.080993 |
| C21 | C23 | 1.509132 |
| C21 | H35 | 1.090212 |
| C21 | H34 | 1.087904 |
| C23 | H37 | 1.090228 |
| C23 | H38 | 1.089836 |
| C23 | H36 | 1.089223 |
| C24 | C25 | 1.396668 |
| C25 | C26 | 1.372611 |
| C25 | H39 | 1.079110 |
| C27 | H42 | 1.089753 |
| C27 | H41 | 1.089748 |
| C27 | H40 | 1.085690 |
Solvation input
| CPCM Dielectric | -0.05485810Eh |
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 | -2109.58159918 | Eh |
| Nuclear Repulsion | 2903.34132020 | Eh |
| Electronic Energy | -5012.92291938 | Eh |
| One Electron Energy | -8669.13802195 | Eh |
| Two Electron Energy | 3656.21510257 | Eh |
| Potential Energy | -4212.61157768 | Eh |
| Kinetic Energy | 2103.02997850 | Eh |
| Virial Ratio | 2.00311532 | |
| Dispersion correction | -0.022955178 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.11127 | -31.88496 | -1.77370 |
| y | 18.87436 | -18.18921 | 0.68515 |
| z | 7.37282 | -4.32789 | 3.04493 |
| μ [Debye] | 9.12468 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58159918 | Eh |
| Final Single Point Energy | -2109.60455436 | |
| CPCM Dielectric | -0.0548581 | Eh |
| Nuclear Repulsion | 2903.3413202 | Eh |
| Dispersion correction | -0.022955178 | Eh |
Report data
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