GENERAL INFO
| Title: | chlorimuron_methyl_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427554 |
| 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 | 1.718343 |
| S2 | C13 | 1.773412 |
| S2 | N9 | 1.665946 |
| S2 | O5 | 1.450604 |
| S2 | O4 | 1.446077 |
| O3 | C21 | 1.441005 |
| O3 | C19 | 1.316447 |
| O6 | C19 | 1.202964 |
| O7 | C20 | 1.210630 |
| O8 | C27 | 1.428001 |
| O8 | C24 | 1.312628 |
| N9 | C20 | 1.366502 |
| N9 | H30 | 1.026487 |
| N10 | C20 | 1.378623 |
| N10 | C22 | 1.372121 |
| N10 | H33 | 1.011961 |
| N11 | C22 | 1.325136 |
| N11 | C24 | 1.316794 |
| N12 | C26 | 1.324567 |
| N12 | C22 | 1.322505 |
| C13 | C14 | 1.395875 |
| C13 | C15 | 1.386930 |
| C14 | C19 | 1.495449 |
| C14 | C16 | 1.388301 |
| C15 | C17 | 1.385880 |
| C15 | H28 | 1.079952 |
| C16 | C18 | 1.386926 |
| C16 | H29 | 1.081957 |
| C17 | C18 | 1.384882 |
| C17 | H31 | 1.081241 |
| C18 | H32 | 1.081556 |
| C21 | C23 | 1.506681 |
| C21 | H35 | 1.091738 |
| C21 | H34 | 1.089212 |
| C23 | H38 | 1.090259 |
| C23 | H37 | 1.089868 |
| C23 | H36 | 1.089370 |
| C24 | C25 | 1.404478 |
| C25 | C26 | 1.367105 |
| C25 | H39 | 1.079250 |
| C27 | H40 | 1.089838 |
| C27 | H42 | 1.089659 |
| C27 | H41 | 1.086363 |
Solvation input
| CPCM Dielectric | -0.04133769Eh |
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 | -2109.58733515 | Eh |
| Nuclear Repulsion | 3000.16568280 | Eh |
| Electronic Energy | -5109.75301795 | Eh |
| One Electron Energy | -8862.79232812 | Eh |
| Two Electron Energy | 3753.03931017 | Eh |
| Potential Energy | -4212.62855141 | Eh |
| Kinetic Energy | 2103.04121625 | Eh |
| Virial Ratio | 2.00311269 | |
| Dispersion correction | -0.025096822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.97391 | -5.83620 | -1.86228 |
| y | 13.11757 | -10.04368 | 3.07389 |
| z | -11.30209 | 8.32777 | -2.97431 |
| μ [Debye] | 11.85782 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58733515 | Eh |
| Final Single Point Energy | -2109.61243197 | |
| CPCM Dielectric | -0.04133769 | Eh |
| Nuclear Repulsion | 3000.1656828 | Eh |
| Dispersion correction | -0.025096822 | Eh |
Report data
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