GENERAL INFO
| Title: | chlorimuron_methyl_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/427548 |
| 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 | 1.718434 |
| S2 | C13 | 1.776447 |
| S2 | N9 | 1.667954 |
| S2 | O4 | 1.449868 |
| S2 | O5 | 1.445691 |
| O3 | C21 | 1.440119 |
| O3 | C19 | 1.316198 |
| O6 | C19 | 1.203420 |
| O7 | C20 | 1.210839 |
| O8 | C27 | 1.427529 |
| O8 | C24 | 1.312896 |
| N9 | C20 | 1.365695 |
| N9 | H30 | 1.025109 |
| N10 | C20 | 1.378497 |
| N10 | C22 | 1.372222 |
| N10 | H33 | 1.012002 |
| N11 | C22 | 1.325535 |
| N11 | C24 | 1.316555 |
| N12 | C26 | 1.324477 |
| N12 | C22 | 1.322401 |
| C13 | C14 | 1.396815 |
| C13 | C15 | 1.387022 |
| C14 | C19 | 1.494114 |
| C14 | C16 | 1.388715 |
| C15 | C17 | 1.385974 |
| C15 | H28 | 1.079950 |
| C16 | C18 | 1.386708 |
| C16 | H29 | 1.081863 |
| C17 | C18 | 1.384486 |
| C17 | H31 | 1.081279 |
| C18 | H32 | 1.081537 |
| C21 | C23 | 1.509386 |
| C21 | H35 | 1.090518 |
| C21 | H34 | 1.088406 |
| C23 | H36 | 1.090832 |
| C23 | H37 | 1.090236 |
| C23 | H38 | 1.089451 |
| C24 | C25 | 1.404038 |
| C25 | C26 | 1.367102 |
| C25 | H39 | 1.079324 |
| C27 | H41 | 1.089867 |
| C27 | H42 | 1.089748 |
| C27 | H40 | 1.086424 |
Solvation input
| CPCM Dielectric | -0.04047850Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.58724258 | Eh |
| Nuclear Repulsion | 2986.76445199 | Eh |
| Electronic Energy | -5096.35169457 | Eh |
| One Electron Energy | -8836.03872623 | Eh |
| Two Electron Energy | 3739.68703166 | Eh |
| Potential Energy | -4212.62883878 | Eh |
| Kinetic Energy | 2103.04159620 | Eh |
| Virial Ratio | 2.00311247 | |
| Dispersion correction | -0.024143777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.05223 | -1.49527 | -3.54751 |
| y | -1.09749 | 0.84819 | -0.24929 |
| z | 18.15010 | -15.29452 | 2.85558 |
| μ [Debye] | 11.59274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.58724258 | Eh |
| Final Single Point Energy | -2109.61138636 | |
| CPCM Dielectric | -0.0404785 | Eh |
| Nuclear Repulsion | 2986.76445199 | Eh |
| Dispersion correction | -0.024143777 | Eh |
Report data
This HTML file
