GENERAL INFO
| Title: | chlorimuron_methyl_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427528 |
| 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 | 1.716969 |
| S2 | C13 | 1.771441 |
| S2 | N9 | 1.662143 |
| S2 | O4 | 1.452101 |
| S2 | O5 | 1.446821 |
| O3 | C21 | 1.444648 |
| O3 | C19 | 1.315448 |
| O6 | C19 | 1.204315 |
| O7 | C20 | 1.213121 |
| O8 | C27 | 1.428523 |
| O8 | C24 | 1.315233 |
| N9 | C20 | 1.368481 |
| N9 | H30 | 1.031119 |
| N10 | C22 | 1.376739 |
| N10 | C20 | 1.375819 |
| N10 | H33 | 1.011747 |
| N11 | C22 | 1.325112 |
| N11 | C24 | 1.318227 |
| N12 | C26 | 1.322906 |
| N12 | C22 | 1.320084 |
| C13 | C14 | 1.395668 |
| C13 | C15 | 1.385420 |
| C14 | C19 | 1.495897 |
| C14 | C16 | 1.386608 |
| C15 | C17 | 1.386947 |
| C15 | H28 | 1.080043 |
| C16 | C18 | 1.388462 |
| C16 | H29 | 1.081861 |
| C17 | C18 | 1.384670 |
| C17 | H31 | 1.080765 |
| C18 | H32 | 1.081116 |
| C21 | C23 | 1.509137 |
| C21 | H34 | 1.090666 |
| C21 | H35 | 1.087595 |
| C23 | H36 | 1.090264 |
| C23 | H38 | 1.089758 |
| C23 | H37 | 1.089031 |
| C24 | C25 | 1.403534 |
| C25 | C26 | 1.367012 |
| C25 | H39 | 1.079021 |
| C27 | H40 | 1.089073 |
| C27 | H41 | 1.089035 |
| C27 | H42 | 1.085841 |
Solvation input
| CPCM Dielectric | -0.04676043Eh |
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 | -2109.58060708 | Eh |
| Nuclear Repulsion | 3019.05294934 | Eh |
| Electronic Energy | -5128.63355642 | Eh |
| One Electron Energy | -8902.07553819 | Eh |
| Two Electron Energy | 3773.44198177 | Eh |
| Potential Energy | -4212.62805442 | Eh |
| Kinetic Energy | 2103.04744734 | Eh |
| Virial Ratio | 2.00310652 | |
| Dispersion correction | -0.024441663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.62553 | -3.59162 | -1.96609 |
| y | 4.14629 | -2.84055 | 1.30574 |
| z | 19.66100 | -16.08563 | 3.57536 |
| μ [Debye] | 10.88937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58060708 | Eh |
| Final Single Point Energy | -2109.60504874 | |
| CPCM Dielectric | -0.04676043 | Eh |
| Nuclear Repulsion | 3019.05294934 | Eh |
| Dispersion correction | -0.024441663 | Eh |
Report data
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