GENERAL INFO
| Title: | carfentrazone-ethyl_CONF216_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364490 |
| 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 | 1.798061 |
| Cl2 | C18 | 1.729862 |
| F3 | C20 | 1.331249 |
| F4 | C22 | 1.350456 |
| F5 | C22 | 1.350167 |
| O6 | C25 | 1.441367 |
| O6 | C24 | 1.314563 |
| O7 | C17 | 1.210314 |
| O8 | C24 | 1.204267 |
| N9 | C17 | 1.362964 |
| N9 | N11 | 1.365214 |
| N9 | C14 | 1.400870 |
| N10 | C22 | 1.415653 |
| N10 | C17 | 1.387280 |
| N10 | C19 | 1.382687 |
| N11 | C19 | 1.283154 |
| C12 | C18 | 1.394779 |
| C12 | C13 | 1.506139 |
| C12 | C15 | 1.392042 |
| C13 | H28 | 1.087247 |
| C13 | H27 | 1.091406 |
| C13 | C16 | 1.525891 |
| C14 | C15 | 1.385160 |
| C14 | C20 | 1.386822 |
| C15 | H29 | 1.083221 |
| C16 | H30 | 1.088209 |
| C16 | C24 | 1.516670 |
| C18 | C21 | 1.386381 |
| C19 | C23 | 1.477750 |
| C20 | C21 | 1.376441 |
| C21 | H31 | 1.082081 |
| C22 | H32 | 1.088502 |
| C23 | H35 | 1.089126 |
| C23 | H33 | 1.087420 |
| C23 | H34 | 1.089730 |
| C25 | H37 | 1.090525 |
| C25 | C26 | 1.509993 |
| C25 | H36 | 1.088425 |
| C26 | H38 | 1.089340 |
| C26 | H40 | 1.091073 |
| C26 | H39 | 1.089458 |
Solvation input
| CPCM Dielectric | -0.03414380Eh |
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 | -2190.11531192 | Eh |
| Nuclear Repulsion | 2798.39377052 | Eh |
| Electronic Energy | -4988.50908243 | Eh |
| One Electron Energy | -8578.95079452 | Eh |
| Two Electron Energy | 3590.44171209 | Eh |
| Potential Energy | -4374.02599041 | Eh |
| Kinetic Energy | 2183.91067850 | Eh |
| Virial Ratio | 2.00284107 | |
| Dispersion correction | -0.023349229 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.08708 | 7.42947 | 0.34240 |
| y | 6.18547 | -7.15912 | -0.97365 |
| z | 0.71186 | -0.16672 | 0.54514 |
| μ [Debye] | 2.96684 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11531192 | Eh |
| Final Single Point Energy | -2190.13866114 | |
| CPCM Dielectric | -0.0341438 | Eh |
| Nuclear Repulsion | 2798.39377052 | Eh |
| Dispersion correction | -0.023349229 | Eh |
Report data
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