GENERAL INFO
| Title: | chlorimuron_methyl_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427538 |
| 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 | 1.719794 |
| S2 | C13 | 1.774516 |
| S2 | N9 | 1.663677 |
| S2 | O5 | 1.451767 |
| S2 | O4 | 1.447214 |
| O3 | C21 | 1.443795 |
| O3 | C19 | 1.314850 |
| O6 | C19 | 1.206228 |
| O7 | C20 | 1.213226 |
| O8 | C27 | 1.429171 |
| O8 | C24 | 1.314622 |
| N9 | C20 | 1.369022 |
| N9 | H30 | 1.028305 |
| N10 | C22 | 1.376135 |
| N10 | C20 | 1.375144 |
| N10 | H33 | 1.011831 |
| N11 | C22 | 1.324325 |
| N11 | C24 | 1.321765 |
| N12 | C22 | 1.321550 |
| N12 | C26 | 1.319489 |
| C13 | C14 | 1.397391 |
| C13 | C15 | 1.385582 |
| C14 | C19 | 1.492759 |
| C14 | C16 | 1.387575 |
| C15 | C17 | 1.387276 |
| C15 | H28 | 1.079751 |
| C16 | C18 | 1.388102 |
| C16 | H29 | 1.081457 |
| C17 | C18 | 1.383872 |
| C17 | H31 | 1.080742 |
| C18 | H32 | 1.081150 |
| C21 | C23 | 1.505392 |
| C21 | H34 | 1.091068 |
| C21 | H35 | 1.090245 |
| C23 | H36 | 1.089451 |
| C23 | H38 | 1.089374 |
| C23 | H37 | 1.089321 |
| C24 | C25 | 1.396814 |
| C25 | C26 | 1.372536 |
| C25 | H39 | 1.078955 |
| C27 | H42 | 1.089579 |
| C27 | H41 | 1.089501 |
| C27 | H40 | 1.085961 |
Solvation input
| CPCM Dielectric | -0.04509367Eh |
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 | -2109.58357766 | Eh |
| Nuclear Repulsion | 2994.35470976 | Eh |
| Electronic Energy | -5103.93828742 | Eh |
| One Electron Energy | -8851.59795440 | Eh |
| Two Electron Energy | 3747.65966699 | Eh |
| Potential Energy | -4212.61930500 | Eh |
| Kinetic Energy | 2103.03572734 | Eh |
| Virial Ratio | 2.00311352 | |
| Dispersion correction | -0.024630064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.46430 | -24.02571 | 0.43858 |
| y | 21.02572 | -18.66809 | 2.35763 |
| z | -1.06897 | -1.25246 | -2.32143 |
| μ [Debye] | 8.48359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58357766 | Eh |
| Final Single Point Energy | -2109.60820772 | |
| CPCM Dielectric | -0.04509367 | Eh |
| Nuclear Repulsion | 2994.35470976 | Eh |
| Dispersion correction | -0.024630064 | Eh |
Report data
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