GENERAL INFO
| Title: | chlorimuron_methyl_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427530 |
| 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 | 1.717414 |
| S2 | C13 | 1.777382 |
| S2 | N9 | 1.666502 |
| S2 | O5 | 1.448740 |
| S2 | O4 | 1.448140 |
| O3 | C21 | 1.442799 |
| O3 | C19 | 1.312227 |
| O6 | C19 | 1.206846 |
| O7 | C20 | 1.212029 |
| O8 | C27 | 1.429068 |
| O8 | C24 | 1.314031 |
| N9 | C20 | 1.372299 |
| N9 | H30 | 1.027562 |
| N10 | C22 | 1.374607 |
| N10 | C20 | 1.372077 |
| N10 | H33 | 1.011795 |
| N11 | C22 | 1.324440 |
| N11 | C24 | 1.317547 |
| N12 | C26 | 1.326012 |
| N12 | C22 | 1.321740 |
| C13 | C14 | 1.396391 |
| C13 | C15 | 1.385743 |
| C14 | C19 | 1.494617 |
| C14 | C16 | 1.387961 |
| C15 | C17 | 1.386847 |
| C15 | H28 | 1.080543 |
| C16 | C18 | 1.387239 |
| C16 | H29 | 1.081691 |
| C17 | C18 | 1.384075 |
| C17 | H31 | 1.080747 |
| C18 | H32 | 1.081046 |
| C21 | C23 | 1.505626 |
| C21 | H34 | 1.090945 |
| C21 | H35 | 1.090277 |
| C23 | H37 | 1.089737 |
| C23 | H38 | 1.089548 |
| C23 | H36 | 1.089282 |
| C24 | C25 | 1.403541 |
| C25 | C26 | 1.366260 |
| C25 | H39 | 1.079021 |
| C27 | H41 | 1.089065 |
| C27 | H40 | 1.089015 |
| C27 | H42 | 1.085734 |
Solvation input
| CPCM Dielectric | -0.05028986Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2109.58065588 | Eh |
| Nuclear Repulsion | 3057.98814031 | Eh |
| Electronic Energy | -5167.56879619 | Eh |
| One Electron Energy | -8979.26617934 | Eh |
| Two Electron Energy | 3811.69738315 | Eh |
| Potential Energy | -4212.62163253 | Eh |
| Kinetic Energy | 2103.04097665 | Eh |
| Virial Ratio | 2.00310963 | |
| Dispersion correction | -0.026700518 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.81050 | -2.94522 | -2.13472 |
| y | 1.86999 | -0.77774 | 1.09226 |
| z | 13.92290 | -11.34780 | 2.57510 |
| μ [Debye] | 8.94380 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58065588 | Eh |
| Final Single Point Energy | -2109.6073564 | |
| CPCM Dielectric | -0.05028986 | Eh |
| Nuclear Repulsion | 3057.98814031 | Eh |
| Dispersion correction | -0.026700518 | Eh |
Report data
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