GENERAL INFO
| Title: | carfentrazone-ethyl_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364512 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.787912 |
| Cl2 | C18 | 1.727383 |
| F3 | C20 | 1.331329 |
| F4 | C22 | 1.350326 |
| F5 | C22 | 1.350697 |
| O6 | C24 | 1.310183 |
| O6 | C25 | 1.440027 |
| O7 | C17 | 1.211509 |
| O8 | C24 | 1.206187 |
| N9 | C17 | 1.362894 |
| N9 | C14 | 1.401723 |
| N9 | N11 | 1.365513 |
| N10 | C17 | 1.388565 |
| N10 | C22 | 1.415777 |
| N10 | C19 | 1.383123 |
| N11 | C19 | 1.282356 |
| C12 | C15 | 1.391141 |
| C12 | C18 | 1.394009 |
| C12 | C13 | 1.503520 |
| C13 | H27 | 1.092084 |
| C13 | C16 | 1.533925 |
| C13 | H28 | 1.089407 |
| C14 | C20 | 1.385930 |
| C14 | C15 | 1.384681 |
| C15 | H29 | 1.083469 |
| C16 | C24 | 1.516973 |
| C16 | H30 | 1.089230 |
| C18 | C21 | 1.386950 |
| C19 | C23 | 1.477811 |
| C20 | C21 | 1.377019 |
| C21 | H31 | 1.081871 |
| C22 | H32 | 1.088351 |
| C23 | H35 | 1.089544 |
| C23 | H33 | 1.087340 |
| C23 | H34 | 1.089606 |
| C25 | C26 | 1.507217 |
| C25 | H36 | 1.091717 |
| C25 | H37 | 1.091815 |
| C26 | H38 | 1.089655 |
| C26 | H39 | 1.090079 |
| C26 | H40 | 1.089702 |
Solvation input
| CPCM Dielectric | -0.03380614Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2190.11461304 | Eh |
| Nuclear Repulsion | 2864.03202076 | Eh |
| Electronic Energy | -5054.14663380 | Eh |
| One Electron Energy | -8710.21029986 | Eh |
| Two Electron Energy | 3656.06366606 | Eh |
| Potential Energy | -4374.03421967 | Eh |
| Kinetic Energy | 2183.91960663 | Eh |
| Virial Ratio | 2.00283665 | |
| Dispersion correction | -0.024378522 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.81149 | -2.70697 | 1.10452 |
| y | 11.88228 | -12.02600 | -0.14372 |
| z | 11.04758 | -9.87660 | 1.17099 |
| μ [Debye] | 4.10784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11461304 | Eh |
| Final Single Point Energy | -2190.13899156 | |
| CPCM Dielectric | -0.03380614 | Eh |
| Nuclear Repulsion | 2864.03202076 | Eh |
| Dispersion correction | -0.024378522 | Eh |
Report data
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