GENERAL INFO
| Title: | chlorimuron_methyl_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427575 |
| 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 | 1.720934 |
| S2 | C13 | 1.771753 |
| S2 | N9 | 1.663062 |
| S2 | O4 | 1.451306 |
| S2 | O5 | 1.445135 |
| O3 | C21 | 1.441897 |
| O3 | C19 | 1.313098 |
| O6 | C19 | 1.204572 |
| O7 | C20 | 1.210710 |
| O8 | C27 | 1.428476 |
| O8 | C24 | 1.312677 |
| N9 | C20 | 1.367494 |
| N9 | H30 | 1.026742 |
| N10 | C20 | 1.377794 |
| N10 | C22 | 1.373508 |
| N10 | H33 | 1.012167 |
| N11 | C22 | 1.325539 |
| N11 | C24 | 1.322224 |
| N12 | C22 | 1.321634 |
| N12 | C26 | 1.318108 |
| C13 | C14 | 1.395079 |
| C13 | C15 | 1.385763 |
| C14 | C19 | 1.495251 |
| C14 | C16 | 1.387302 |
| C15 | C17 | 1.386725 |
| C15 | H28 | 1.080288 |
| C16 | C18 | 1.387965 |
| C16 | H29 | 1.082140 |
| C17 | C18 | 1.384942 |
| C17 | H31 | 1.081189 |
| C18 | H32 | 1.081616 |
| C21 | C23 | 1.506026 |
| C21 | H35 | 1.092274 |
| C21 | H34 | 1.091580 |
| C23 | H36 | 1.090573 |
| C23 | H38 | 1.090523 |
| C23 | H37 | 1.090147 |
| C24 | C25 | 1.397782 |
| C25 | C26 | 1.373391 |
| C25 | H39 | 1.079323 |
| C27 | H41 | 1.090421 |
| C27 | H42 | 1.089215 |
| C27 | H40 | 1.086483 |
Solvation input
| CPCM Dielectric | -0.03746063Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58977018 | Eh |
| Nuclear Repulsion | 2970.57649299 | Eh |
| Electronic Energy | -5080.16626316 | Eh |
| One Electron Energy | -8803.81360464 | Eh |
| Two Electron Energy | 3723.64734147 | Eh |
| Potential Energy | -4212.62643762 | Eh |
| Kinetic Energy | 2103.03666744 | Eh |
| Virial Ratio | 2.00311602 | |
| Dispersion correction | -0.024243689 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.16074 | -26.77968 | 0.38106 |
| y | 21.94394 | -19.73789 | 2.20606 |
| z | 4.56858 | -2.55929 | 2.00928 |
| μ [Debye] | 7.64617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58977018 | Eh |
| Final Single Point Energy | -2109.61401386 | |
| CPCM Dielectric | -0.03746063 | Eh |
| Nuclear Repulsion | 2970.57649299 | Eh |
| Dispersion correction | -0.024243689 | Eh |
Report data
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