GENERAL INFO
| Title: | chlorimuron_methyl_CONF65_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427522 |
| 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 | 1.717033 |
| S2 | C13 | 1.770407 |
| S2 | N9 | 1.661862 |
| S2 | O5 | 1.452440 |
| S2 | O4 | 1.446839 |
| O3 | C21 | 1.444733 |
| O3 | C19 | 1.313902 |
| O6 | C19 | 1.204878 |
| O7 | C20 | 1.213105 |
| O8 | C27 | 1.428834 |
| O8 | C24 | 1.315133 |
| N9 | C20 | 1.368608 |
| N9 | H30 | 1.030850 |
| N10 | C22 | 1.376549 |
| N10 | C20 | 1.375168 |
| N10 | H33 | 1.011778 |
| N11 | C22 | 1.324792 |
| N11 | C24 | 1.318223 |
| N12 | C26 | 1.323100 |
| N12 | C22 | 1.320438 |
| C13 | C14 | 1.395192 |
| C13 | C15 | 1.385382 |
| C14 | C19 | 1.496220 |
| C14 | C16 | 1.386614 |
| C15 | C17 | 1.386562 |
| C15 | H28 | 1.080014 |
| C16 | C18 | 1.388467 |
| C16 | H29 | 1.081782 |
| C17 | C18 | 1.384825 |
| C17 | H31 | 1.080745 |
| C18 | H32 | 1.081165 |
| C21 | C23 | 1.505514 |
| C21 | H34 | 1.091600 |
| C21 | H35 | 1.090803 |
| C23 | H36 | 1.089924 |
| C23 | H37 | 1.089863 |
| C23 | H38 | 1.089602 |
| C24 | C25 | 1.403415 |
| C25 | C26 | 1.367094 |
| C25 | H39 | 1.079022 |
| C27 | H40 | 1.089064 |
| C27 | H42 | 1.089013 |
| C27 | H41 | 1.085807 |
Solvation input
| CPCM Dielectric | -0.04717658Eh |
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 | -2109.58171097 | Eh |
| Nuclear Repulsion | 3008.27340923 | Eh |
| Electronic Energy | -5117.85512020 | Eh |
| One Electron Energy | -8880.55950699 | Eh |
| Two Electron Energy | 3762.70438679 | Eh |
| Potential Energy | -4212.62873889 | Eh |
| Kinetic Energy | 2103.04702792 | Eh |
| Virial Ratio | 2.00310725 | |
| Dispersion correction | -0.024019623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.80628 | -10.52057 | -0.71429 |
| y | 13.23078 | -9.92455 | 3.30623 |
| z | -6.76886 | 4.37615 | -2.39271 |
| μ [Debye] | 10.53128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58171097 | Eh |
| Final Single Point Energy | -2109.60573059 | |
| CPCM Dielectric | -0.04717658 | Eh |
| Nuclear Repulsion | 3008.27340923 | Eh |
| Dispersion correction | -0.024019623 | Eh |
Report data
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