GENERAL INFO
| Title: | chlorimuron_methyl_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427553 |
| 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 | 1.718335 |
| S2 | C13 | 1.774168 |
| S2 | N9 | 1.665990 |
| S2 | O4 | 1.450139 |
| S2 | O5 | 1.445558 |
| O3 | C21 | 1.441473 |
| O3 | C19 | 1.316703 |
| O6 | C19 | 1.202823 |
| O7 | C20 | 1.210472 |
| O8 | C27 | 1.427756 |
| O8 | C24 | 1.312555 |
| N9 | C20 | 1.366756 |
| N9 | H30 | 1.026128 |
| N10 | C20 | 1.378592 |
| N10 | C22 | 1.372092 |
| N10 | H33 | 1.011914 |
| N11 | C22 | 1.325360 |
| N11 | C24 | 1.316778 |
| N12 | C26 | 1.324685 |
| N12 | C22 | 1.322614 |
| C13 | C14 | 1.396017 |
| C13 | C15 | 1.387099 |
| C14 | C19 | 1.495408 |
| C14 | C16 | 1.388413 |
| C15 | C17 | 1.385919 |
| C15 | H28 | 1.079911 |
| C16 | C18 | 1.386812 |
| C16 | H29 | 1.081868 |
| C17 | C18 | 1.384673 |
| C17 | H31 | 1.081229 |
| C18 | H32 | 1.081533 |
| C21 | C23 | 1.506782 |
| C21 | H34 | 1.090998 |
| C21 | H35 | 1.088633 |
| C23 | H38 | 1.090191 |
| C23 | H36 | 1.089965 |
| C23 | H37 | 1.089689 |
| C24 | C25 | 1.404270 |
| C25 | C26 | 1.367027 |
| C25 | H39 | 1.079198 |
| C27 | H40 | 1.089798 |
| C27 | H41 | 1.089655 |
| C27 | H42 | 1.086320 |
Solvation input
| CPCM Dielectric | -0.04118901Eh |
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 | -2109.58720065 | Eh |
| Nuclear Repulsion | 3002.89607958 | Eh |
| Electronic Energy | -5112.48328023 | Eh |
| One Electron Energy | -8868.21532662 | Eh |
| Two Electron Energy | 3755.73204639 | Eh |
| Potential Energy | -4212.63126834 | Eh |
| Kinetic Energy | 2103.04406769 | Eh |
| Virial Ratio | 2.00311127 | |
| Dispersion correction | -0.025139583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.52075 | 0.87138 | -3.64937 |
| y | -2.03154 | 1.91962 | -0.11192 |
| z | 17.44330 | -14.42960 | 3.01370 |
| μ [Debye] | 12.03343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58720065 | Eh |
| Final Single Point Energy | -2109.61234024 | |
| CPCM Dielectric | -0.04118901 | Eh |
| Nuclear Repulsion | 3002.89607958 | Eh |
| Dispersion correction | -0.025139583 | Eh |
Report data
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