GENERAL INFO
| Title: | chlorimuron_methyl_CONF59_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427525 |
| 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 | 1.716930 |
| S2 | C13 | 1.772627 |
| S2 | N9 | 1.662994 |
| S2 | O5 | 1.452505 |
| S2 | O4 | 1.446335 |
| O3 | C21 | 1.444085 |
| O3 | C19 | 1.313516 |
| O6 | C19 | 1.205063 |
| O7 | C20 | 1.213026 |
| O8 | C27 | 1.428175 |
| O8 | C24 | 1.315380 |
| N9 | C20 | 1.368026 |
| N9 | H30 | 1.030623 |
| N10 | C22 | 1.376726 |
| N10 | C20 | 1.375714 |
| N10 | H33 | 1.011751 |
| N11 | C22 | 1.325019 |
| N11 | C24 | 1.318231 |
| N12 | C26 | 1.322787 |
| N12 | C22 | 1.320275 |
| C13 | C14 | 1.395267 |
| C13 | C15 | 1.385571 |
| C14 | C19 | 1.495721 |
| C14 | C16 | 1.386819 |
| C15 | C17 | 1.386592 |
| C15 | H28 | 1.080223 |
| C16 | C18 | 1.388353 |
| C16 | H29 | 1.081953 |
| C17 | C18 | 1.385133 |
| C17 | H31 | 1.080808 |
| C18 | H32 | 1.081283 |
| C21 | C23 | 1.505383 |
| C21 | H34 | 1.091888 |
| C21 | H35 | 1.090999 |
| C23 | H37 | 1.090234 |
| C23 | H38 | 1.090179 |
| C23 | H36 | 1.089663 |
| C24 | C25 | 1.403362 |
| C25 | C26 | 1.367128 |
| C25 | H39 | 1.079123 |
| C27 | H40 | 1.089373 |
| C27 | H42 | 1.089229 |
| C27 | H41 | 1.085855 |
Solvation input
| CPCM Dielectric | -0.04700183Eh |
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 | -2109.58144374 | Eh |
| Nuclear Repulsion | 3015.63199764 | Eh |
| Electronic Energy | -5125.21344138 | Eh |
| One Electron Energy | -8895.25108011 | Eh |
| Two Electron Energy | 3770.03763873 | Eh |
| Potential Energy | -4212.62672713 | Eh |
| Kinetic Energy | 2103.04528339 | Eh |
| Virial Ratio | 2.00310795 | |
| Dispersion correction | -0.024239404 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.68530 | -10.35583 | -0.67053 |
| y | 14.00183 | -10.56427 | 3.43757 |
| z | -6.89267 | 4.54664 | -2.34603 |
| μ [Debye] | 10.71492 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58144374 | Eh |
| Final Single Point Energy | -2109.60568315 | |
| CPCM Dielectric | -0.04700183 | Eh |
| Nuclear Repulsion | 3015.63199764 | Eh |
| Dispersion correction | -0.024239404 | Eh |
Report data
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