GENERAL INFO
| Title: | chlorimuron_methyl_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427555 |
| 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 | 1.717204 |
| S2 | C13 | 1.771742 |
| S2 | N9 | 1.662349 |
| S2 | O5 | 1.450793 |
| S2 | O4 | 1.445309 |
| O3 | C21 | 1.441956 |
| O3 | C19 | 1.315351 |
| O6 | C19 | 1.202905 |
| O7 | C20 | 1.210989 |
| O8 | C27 | 1.427343 |
| O8 | C24 | 1.313707 |
| N9 | C20 | 1.367678 |
| N9 | H30 | 1.029620 |
| N10 | C20 | 1.378716 |
| N10 | C22 | 1.373671 |
| N10 | H33 | 1.011872 |
| N11 | C22 | 1.325115 |
| N11 | C24 | 1.317347 |
| N12 | C26 | 1.322410 |
| N12 | C22 | 1.320892 |
| C13 | C14 | 1.395413 |
| C13 | C15 | 1.385370 |
| C14 | C19 | 1.497184 |
| C14 | C16 | 1.386936 |
| C15 | C17 | 1.386887 |
| C15 | H28 | 1.080523 |
| C16 | C18 | 1.388411 |
| C16 | H29 | 1.082277 |
| C17 | C18 | 1.384955 |
| C17 | H31 | 1.081294 |
| C18 | H32 | 1.081658 |
| C21 | C23 | 1.509939 |
| C21 | H35 | 1.090946 |
| C21 | H34 | 1.088352 |
| C23 | H37 | 1.090937 |
| C23 | H38 | 1.090508 |
| C23 | H36 | 1.089426 |
| C24 | C25 | 1.403778 |
| C25 | C26 | 1.368168 |
| C25 | H39 | 1.079349 |
| C27 | H41 | 1.089897 |
| C27 | H40 | 1.089804 |
| C27 | H42 | 1.086453 |
Solvation input
| CPCM Dielectric | -0.03868526Eh |
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 | -2109.58749203 | Eh |
| Nuclear Repulsion | 2990.99513777 | Eh |
| Electronic Energy | -5100.58262980 | Eh |
| One Electron Energy | -8845.84584753 | Eh |
| Two Electron Energy | 3745.26321773 | Eh |
| Potential Energy | -4212.63649695 | Eh |
| Kinetic Energy | 2103.04900491 | Eh |
| Virial Ratio | 2.00310905 | |
| Dispersion correction | -0.023586289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.89671 | -9.56974 | -0.67302 |
| y | 14.17391 | -11.06683 | 3.10707 |
| z | -7.95865 | 5.94348 | -2.01518 |
| μ [Debye] | 9.56736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58749203 | Eh |
| Final Single Point Energy | -2109.61107832 | |
| CPCM Dielectric | -0.03868526 | Eh |
| Nuclear Repulsion | 2990.99513777 | Eh |
| Dispersion correction | -0.023586289 | Eh |
Report data
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