GENERAL INFO
| Title: | chlorimuron_methyl_CONF78_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427514 |
| 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 | 1.718152 |
| S2 | C13 | 1.774127 |
| S2 | N9 | 1.665059 |
| S2 | O4 | 1.451156 |
| S2 | O5 | 1.447676 |
| O3 | C21 | 1.441772 |
| O3 | C19 | 1.315041 |
| O6 | C19 | 1.205604 |
| O7 | C20 | 1.213045 |
| O8 | C27 | 1.428857 |
| O8 | C24 | 1.314397 |
| N9 | C20 | 1.366502 |
| N9 | H30 | 1.025871 |
| N10 | C20 | 1.375443 |
| N10 | C22 | 1.373943 |
| N10 | H33 | 1.011796 |
| N11 | C22 | 1.325420 |
| N11 | C24 | 1.317296 |
| N12 | C26 | 1.325444 |
| N12 | C22 | 1.322311 |
| C13 | C14 | 1.397034 |
| C13 | C15 | 1.386849 |
| C14 | C19 | 1.493303 |
| C14 | C16 | 1.388390 |
| C15 | C17 | 1.386181 |
| C15 | H28 | 1.079463 |
| C16 | C18 | 1.386954 |
| C16 | H29 | 1.081538 |
| C17 | C18 | 1.384311 |
| C17 | H31 | 1.080804 |
| C18 | H32 | 1.081077 |
| C21 | C23 | 1.508950 |
| C21 | H35 | 1.089978 |
| C21 | H34 | 1.087804 |
| C23 | H36 | 1.090140 |
| C23 | H37 | 1.089690 |
| C23 | H38 | 1.089156 |
| C24 | C25 | 1.403555 |
| C25 | C26 | 1.366080 |
| C25 | H39 | 1.079050 |
| C27 | H41 | 1.089088 |
| C27 | H42 | 1.088984 |
| C27 | H40 | 1.085758 |
Solvation input
| CPCM Dielectric | -0.04981097Eh |
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 | -2109.58224086 | Eh |
| Nuclear Repulsion | 2986.88426011 | Eh |
| Electronic Energy | -5096.46650097 | Eh |
| One Electron Energy | -8836.36968521 | Eh |
| Two Electron Energy | 3739.90318424 | Eh |
| Potential Energy | -4212.61513296 | Eh |
| Kinetic Energy | 2103.03289210 | Eh |
| Virial Ratio | 2.00311424 | |
| Dispersion correction | -0.024115159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.13099 | -1.60965 | -3.74064 |
| y | -1.06287 | 0.84026 | -0.22261 |
| z | 18.16033 | -15.06375 | 3.09658 |
| μ [Debye] | 12.35606 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58224086 | Eh |
| Final Single Point Energy | -2109.60635602 | |
| CPCM Dielectric | -0.04981097 | Eh |
| Nuclear Repulsion | 2986.88426011 | Eh |
| Dispersion correction | -0.024115159 | Eh |
Report data
This HTML file
