GENERAL INFO
| Title: | chlorimuron_methyl_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427565 |
| 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 | 1.720829 |
| S2 | C13 | 1.770230 |
| S2 | N9 | 1.663209 |
| S2 | O4 | 1.451193 |
| S2 | O5 | 1.444926 |
| O3 | C21 | 1.441493 |
| O3 | C19 | 1.312653 |
| O6 | C19 | 1.204306 |
| O7 | C20 | 1.210501 |
| O8 | C27 | 1.428562 |
| O8 | C24 | 1.312578 |
| N9 | C20 | 1.367821 |
| N9 | H30 | 1.026356 |
| N10 | C20 | 1.377467 |
| N10 | C22 | 1.373457 |
| N10 | H33 | 1.012156 |
| N11 | C22 | 1.325795 |
| N11 | C24 | 1.322475 |
| N12 | C22 | 1.321535 |
| N12 | C26 | 1.317971 |
| C13 | C14 | 1.394258 |
| C13 | C15 | 1.385968 |
| C14 | C19 | 1.495981 |
| C14 | C16 | 1.387027 |
| C15 | C17 | 1.386655 |
| C15 | H28 | 1.080344 |
| C16 | C18 | 1.387979 |
| C16 | H29 | 1.082194 |
| C17 | C18 | 1.385233 |
| C17 | H31 | 1.081226 |
| C18 | H32 | 1.081690 |
| C21 | C23 | 1.506002 |
| C21 | H35 | 1.091961 |
| C21 | H34 | 1.091445 |
| C23 | H38 | 1.090222 |
| C23 | H37 | 1.090213 |
| C23 | H36 | 1.089988 |
| C24 | C25 | 1.397756 |
| C25 | C26 | 1.373168 |
| C25 | H39 | 1.079278 |
| C27 | H41 | 1.090443 |
| C27 | H42 | 1.089221 |
| C27 | H40 | 1.086482 |
Solvation input
| CPCM Dielectric | -0.03728663Eh |
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 | -2109.58939412 | Eh |
| Nuclear Repulsion | 2964.38841607 | Eh |
| Electronic Energy | -5073.97781020 | Eh |
| One Electron Energy | -8791.37415012 | Eh |
| Two Electron Energy | 3717.39633992 | Eh |
| Potential Energy | -4212.63111078 | Eh |
| Kinetic Energy | 2103.04171666 | Eh |
| Virial Ratio | 2.00311343 | |
| Dispersion correction | -0.024175317 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.18252 | -27.69445 | 0.48807 |
| y | 22.01162 | -19.80403 | 2.20759 |
| z | 3.85597 | -1.95908 | 1.89690 |
| μ [Debye] | 7.50148 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58939412 | Eh |
| Final Single Point Energy | -2109.61356944 | |
| CPCM Dielectric | -0.03728663 | Eh |
| Nuclear Repulsion | 2964.38841607 | Eh |
| Dispersion correction | -0.024175317 | Eh |
Report data
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