GENERAL INFO
| Title: | chlorimuron-ethyl_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314326 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14ClN4O6S |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C26 | 1.727192 |
| S2 | C13 | 1.793909 |
| S2 | N9 | 1.590084 |
| S2 | O5 | 1.467724 |
| S2 | O4 | 1.467051 |
| O3 | C21 | 1.441897 |
| O3 | C19 | 1.315644 |
| O6 | C19 | 1.207282 |
| O7 | C20 | 1.226221 |
| O8 | C27 | 1.426614 |
| O8 | C24 | 1.322319 |
| N9 | C20 | 1.343715 |
| N10 | C20 | 1.396777 |
| N10 | C22 | 1.363384 |
| N10 | H32 | 1.009366 |
| N11 | C22 | 1.325318 |
| N11 | C24 | 1.317006 |
| N12 | C22 | 1.334601 |
| N12 | C26 | 1.314228 |
| C13 | C14 | 1.394736 |
| C13 | C15 | 1.387114 |
| C14 | C19 | 1.495450 |
| C14 | C16 | 1.390663 |
| C15 | C17 | 1.386269 |
| C15 | H28 | 1.080169 |
| C16 | C18 | 1.386310 |
| C16 | H29 | 1.082287 |
| C17 | C18 | 1.385407 |
| C17 | H30 | 1.081511 |
| C18 | H31 | 1.081450 |
| C21 | C23 | 1.510141 |
| C21 | H34 | 1.090702 |
| C21 | H33 | 1.088003 |
| C23 | H36 | 1.090298 |
| C23 | H37 | 1.089374 |
| C23 | H35 | 1.088837 |
| C24 | C25 | 1.398122 |
| C25 | C26 | 1.372914 |
| C25 | H38 | 1.079209 |
| C27 | H40 | 1.089498 |
| C27 | H41 | 1.089487 |
| C27 | H39 | 1.086404 |
Solvation input
| CPCM Dielectric | -0.13571597Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.12740575 | Eh |
| Nuclear Repulsion | 2873.12880806 | Eh |
| Electronic Energy | -4982.25621381 | Eh |
| One Electron Energy | -8637.77430236 | Eh |
| Two Electron Energy | 3655.51808855 | Eh |
| Potential Energy | -4211.74283748 | Eh |
| Kinetic Energy | 2102.61543173 | Eh |
| Virial Ratio | 2.00309708 | |
| Dispersion correction | -0.021673956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.86863 | 14.83537 | 4.96674 |
| y | 0.96091 | 0.43449 | 1.39540 |
| z | -16.52345 | 14.16976 | -2.35368 |
| μ [Debye] | 14.41346 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.12740575 | Eh |
| CPCM Dielectric | -0.13571597 | Eh |
| Nuclear Repulsion | 2873.12880806 | Eh |
| Dispersion correction | -0.021673956 | Eh |
Report data
This HTML file
