GENERAL INFO
| Title: | chlorimuron_methyl_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427533 |
| 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 | 1.719729 |
| S2 | C13 | 1.775526 |
| S2 | N9 | 1.663282 |
| S2 | O5 | 1.451954 |
| S2 | O4 | 1.447192 |
| O3 | C21 | 1.444078 |
| O3 | C19 | 1.314610 |
| O6 | C19 | 1.205850 |
| O7 | C20 | 1.213046 |
| O8 | C27 | 1.429385 |
| O8 | C24 | 1.314928 |
| N9 | C20 | 1.368805 |
| N9 | H30 | 1.028813 |
| N10 | C22 | 1.376348 |
| N10 | C20 | 1.375559 |
| N10 | H33 | 1.011735 |
| N11 | C22 | 1.324051 |
| N11 | C24 | 1.321225 |
| N12 | C22 | 1.321410 |
| N12 | C26 | 1.319651 |
| C13 | C14 | 1.397339 |
| C13 | C15 | 1.385494 |
| C14 | C19 | 1.492818 |
| C14 | C16 | 1.387774 |
| C15 | C17 | 1.387016 |
| C15 | H28 | 1.079703 |
| C16 | C18 | 1.387950 |
| C16 | H29 | 1.081380 |
| C17 | C18 | 1.383665 |
| C17 | H31 | 1.080716 |
| C18 | H32 | 1.081052 |
| C21 | C23 | 1.505184 |
| C21 | H34 | 1.090889 |
| C21 | H35 | 1.090399 |
| C23 | H36 | 1.089392 |
| C23 | H38 | 1.089299 |
| C23 | H37 | 1.089240 |
| C24 | C25 | 1.396792 |
| C25 | C26 | 1.372633 |
| C25 | H39 | 1.078942 |
| C27 | H42 | 1.089577 |
| C27 | H41 | 1.089497 |
| C27 | H40 | 1.085785 |
Solvation input
| CPCM Dielectric | -0.04477271Eh |
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 | -2109.58289920 | Eh |
| Nuclear Repulsion | 3005.15225905 | Eh |
| Electronic Energy | -5114.73515825 | Eh |
| One Electron Energy | -8873.17455962 | Eh |
| Two Electron Energy | 3758.43940137 | Eh |
| Potential Energy | -4212.63025507 | Eh |
| Kinetic Energy | 2103.04735587 | Eh |
| Virial Ratio | 2.00310765 | |
| Dispersion correction | -0.024898571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.36118 | -23.01905 | 0.34213 |
| y | 20.58241 | -18.22294 | 2.35947 |
| z | -1.16219 | -1.16613 | -2.32832 |
| μ [Debye] | 8.47042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.5828992 | Eh |
| Final Single Point Energy | -2109.60779778 | |
| CPCM Dielectric | -0.04477271 | Eh |
| Nuclear Repulsion | 3005.15225905 | Eh |
| Dispersion correction | -0.024898571 | Eh |
Report data
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