GENERAL INFO
| Title: | chlorimuron_methyl_CONF58_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427560 |
| 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 | 1.717394 |
| S2 | C13 | 1.772836 |
| S2 | N9 | 1.661995 |
| S2 | O5 | 1.450860 |
| S2 | O4 | 1.445476 |
| O3 | C21 | 1.442601 |
| O3 | C19 | 1.314819 |
| O6 | C19 | 1.203267 |
| O7 | C20 | 1.210783 |
| O8 | C27 | 1.427318 |
| O8 | C24 | 1.313874 |
| N9 | C20 | 1.367662 |
| N9 | H30 | 1.029643 |
| N10 | C20 | 1.379064 |
| N10 | C22 | 1.374192 |
| N10 | H33 | 1.011880 |
| N11 | C22 | 1.325071 |
| N11 | C24 | 1.317522 |
| N12 | C26 | 1.322001 |
| N12 | C22 | 1.320632 |
| C13 | C14 | 1.395858 |
| C13 | C15 | 1.385304 |
| C14 | C19 | 1.496277 |
| C14 | C16 | 1.387205 |
| C15 | C17 | 1.387010 |
| C15 | H28 | 1.080381 |
| C16 | C18 | 1.388304 |
| C16 | H29 | 1.082026 |
| C17 | C18 | 1.384519 |
| C17 | H31 | 1.081191 |
| C18 | H32 | 1.081582 |
| C21 | C23 | 1.505764 |
| C21 | H34 | 1.091724 |
| C21 | H35 | 1.091593 |
| C23 | H36 | 1.090296 |
| C23 | H38 | 1.090255 |
| C23 | H37 | 1.090085 |
| C24 | C25 | 1.403815 |
| C25 | C26 | 1.368162 |
| C25 | H39 | 1.079262 |
| C27 | H40 | 1.089846 |
| C27 | H42 | 1.089744 |
| C27 | H41 | 1.086417 |
Solvation input
| CPCM Dielectric | -0.03921802Eh |
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 | -2109.58837446 | Eh |
| Nuclear Repulsion | 2985.84098765 | Eh |
| Electronic Energy | -5095.42936211 | Eh |
| One Electron Energy | -8835.53980743 | Eh |
| Two Electron Energy | 3740.11044532 | Eh |
| Potential Energy | -4212.63697915 | Eh |
| Kinetic Energy | 2103.04860469 | Eh |
| Virial Ratio | 2.00310966 | |
| Dispersion correction | -0.023245842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.85054 | -11.38692 | -0.53638 |
| y | 13.35499 | -10.16288 | 3.19211 |
| z | -5.53795 | 3.36865 | -2.16930 |
| μ [Debye] | 9.90425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58837446 | Eh |
| Final Single Point Energy | -2109.6116203 | |
| CPCM Dielectric | -0.03921802 | Eh |
| Nuclear Repulsion | 2985.84098765 | Eh |
| Dispersion correction | -0.023245842 | Eh |
Report data
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