GENERAL INFO
| Title: | chlorimuron_methyl_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427539 |
| 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 | 1.719439 |
| S2 | C13 | 1.773753 |
| S2 | N9 | 1.663582 |
| S2 | O5 | 1.450912 |
| S2 | O4 | 1.447209 |
| O3 | C21 | 1.443000 |
| O3 | C19 | 1.315713 |
| O6 | C19 | 1.205156 |
| O7 | C20 | 1.213145 |
| O8 | C27 | 1.429220 |
| O8 | C24 | 1.314678 |
| N9 | C20 | 1.367349 |
| N9 | H30 | 1.027090 |
| N10 | C20 | 1.375727 |
| N10 | C22 | 1.374475 |
| N10 | H33 | 1.011761 |
| N11 | C22 | 1.324912 |
| N11 | C24 | 1.322410 |
| N12 | C22 | 1.322043 |
| N12 | C26 | 1.319298 |
| C13 | C14 | 1.396604 |
| C13 | C15 | 1.385946 |
| C14 | C19 | 1.493350 |
| C14 | C16 | 1.387733 |
| C15 | C17 | 1.386709 |
| C15 | H28 | 1.079762 |
| C16 | C18 | 1.387965 |
| C16 | H29 | 1.081510 |
| C17 | C18 | 1.384274 |
| C17 | H31 | 1.080769 |
| C18 | H32 | 1.081093 |
| C21 | C23 | 1.510059 |
| C21 | H34 | 1.089822 |
| C21 | H35 | 1.087847 |
| C23 | H36 | 1.089823 |
| C23 | H38 | 1.089782 |
| C23 | H37 | 1.089377 |
| C24 | C25 | 1.396693 |
| C25 | C26 | 1.372489 |
| C25 | H39 | 1.079009 |
| C27 | H42 | 1.089956 |
| C27 | H41 | 1.088915 |
| C27 | H40 | 1.085841 |
Solvation input
| CPCM Dielectric | -0.04440998Eh |
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 | -2109.58376184 | Eh |
| Nuclear Repulsion | 2988.85556687 | Eh |
| Electronic Energy | -5098.43932871 | Eh |
| One Electron Energy | -8840.55150160 | Eh |
| Two Electron Energy | 3742.11217289 | Eh |
| Potential Energy | -4212.61828005 | Eh |
| Kinetic Energy | 2103.03451821 | Eh |
| Virial Ratio | 2.00311419 | |
| Dispersion correction | -0.025214089 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.76847 | -24.07236 | 0.69611 |
| y | 20.36510 | -18.24938 | 2.11571 |
| z | -0.19452 | -2.15837 | -2.35289 |
| μ [Debye] | 8.23516 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58376184 | Eh |
| Final Single Point Energy | -2109.60897593 | |
| CPCM Dielectric | -0.04440998 | Eh |
| Nuclear Repulsion | 2988.85556687 | Eh |
| Dispersion correction | -0.025214089 | Eh |
Report data
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