GENERAL INFO
| Title: | chlorimuron_methyl_CONF23_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427537 |
| 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 | 1.719123 |
| S2 | C13 | 1.774624 |
| S2 | N9 | 1.662786 |
| S2 | O4 | 1.451993 |
| S2 | O5 | 1.447473 |
| O3 | C21 | 1.444337 |
| O3 | C19 | 1.314432 |
| O6 | C19 | 1.206457 |
| O7 | C20 | 1.213315 |
| O8 | C27 | 1.428860 |
| O8 | C24 | 1.314922 |
| N9 | C20 | 1.367971 |
| N9 | H30 | 1.027915 |
| N10 | C22 | 1.376133 |
| N10 | C20 | 1.375365 |
| N10 | H33 | 1.012011 |
| N11 | C22 | 1.324142 |
| N11 | C24 | 1.321520 |
| N12 | C22 | 1.321910 |
| N12 | C26 | 1.319808 |
| C13 | C14 | 1.397159 |
| C13 | C15 | 1.385574 |
| C14 | C19 | 1.492971 |
| C14 | C16 | 1.387710 |
| C15 | C17 | 1.387150 |
| C15 | H28 | 1.079794 |
| C16 | C18 | 1.388209 |
| C16 | H29 | 1.081490 |
| C17 | C18 | 1.383873 |
| C17 | H31 | 1.080776 |
| C18 | H32 | 1.081108 |
| C21 | C23 | 1.505424 |
| C21 | H35 | 1.091480 |
| C21 | H34 | 1.091040 |
| C23 | H36 | 1.090037 |
| C23 | H38 | 1.089841 |
| C23 | H37 | 1.089645 |
| C24 | C25 | 1.396886 |
| C25 | C26 | 1.372751 |
| C25 | H39 | 1.079072 |
| C27 | H42 | 1.090554 |
| C27 | H41 | 1.090105 |
| C27 | H40 | 1.086254 |
Solvation input
| CPCM Dielectric | -0.04538166Eh |
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 | -2109.58368030 | Eh |
| Nuclear Repulsion | 2995.38581740 | Eh |
| Electronic Energy | -5104.96949770 | Eh |
| One Electron Energy | -8853.68352951 | Eh |
| Two Electron Energy | 3748.71403182 | Eh |
| Potential Energy | -4212.61314089 | Eh |
| Kinetic Energy | 2103.02946060 | Eh |
| Virial Ratio | 2.00311656 | |
| Dispersion correction | -0.024681950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.52046 | -23.47951 | 0.04095 |
| y | 21.13729 | -18.76061 | 2.37668 |
| z | 5.20435 | -2.91166 | 2.29270 |
| μ [Debye] | 8.39438 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.5836803 | Eh |
| Final Single Point Energy | -2109.60836225 | |
| CPCM Dielectric | -0.04538166 | Eh |
| Nuclear Repulsion | 2995.3858174 | Eh |
| Dispersion correction | -0.024681950 | Eh |
Report data
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