GENERAL INFO
| Title: | Flucycloxuron_E_CONF282_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344005 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732523 |
| F2 | C30 | 1.336626 |
| F3 | C31 | 1.334355 |
| O4 | C20 | 1.422300 |
| O4 | N7 | 1.369574 |
| O5 | C27 | 1.213717 |
| O6 | C29 | 1.214510 |
| N7 | C13 | 1.272768 |
| N8 | C24 | 1.400499 |
| N8 | H50 | 1.014890 |
| N8 | C27 | 1.346903 |
| N9 | H51 | 1.012097 |
| N9 | C27 | 1.404564 |
| N9 | C29 | 1.360334 |
| C10 | C12 | 1.506099 |
| C10 | C11 | 1.505511 |
| C10 | C13 | 1.476170 |
| C10 | H35 | 1.083725 |
| C11 | H36 | 1.082473 |
| C11 | H37 | 1.082351 |
| C11 | C12 | 1.487452 |
| C12 | H39 | 1.083032 |
| C12 | H38 | 1.082172 |
| C13 | C14 | 1.484462 |
| C14 | C15 | 1.390237 |
| C14 | C16 | 1.391674 |
| C15 | C17 | 1.387401 |
| C15 | H40 | 1.082742 |
| C16 | H41 | 1.082766 |
| C16 | C18 | 1.385335 |
| C17 | H42 | 1.081690 |
| C17 | C19 | 1.385218 |
| C18 | C19 | 1.386289 |
| C18 | H43 | 1.081655 |
| C20 | H45 | 1.093582 |
| C20 | C21 | 1.500681 |
| C20 | H44 | 1.091033 |
| C21 | C23 | 1.390552 |
| C21 | C22 | 1.392402 |
| C22 | H46 | 1.084165 |
| C22 | C25 | 1.382676 |
| C23 | C26 | 1.387409 |
| C23 | H47 | 1.083516 |
| C24 | C26 | 1.394769 |
| C24 | C25 | 1.396113 |
| C25 | H48 | 1.084145 |
| C26 | H49 | 1.078502 |
| C28 | C30 | 1.387481 |
| C28 | C31 | 1.388493 |
| C28 | C29 | 1.493027 |
| C30 | C32 | 1.379006 |
| C31 | C33 | 1.378443 |
| C32 | H52 | 1.081782 |
| C32 | C34 | 1.386719 |
| C33 | C34 | 1.387427 |
| C33 | H53 | 1.081628 |
| C34 | H54 | 1.081428 |
Solvation input
| CPCM Dielectric | -0.04184379Eh |
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 | -2014.66566132 | Eh |
| Nuclear Repulsion | 3310.06146811 | Eh |
| Electronic Energy | -5324.72712944 | Eh |
| One Electron Energy | -9340.19561333 | Eh |
| Two Electron Energy | 4015.46848389 | Eh |
| Potential Energy | -4022.31149677 | Eh |
| Kinetic Energy | 2007.64583545 | Eh |
| Virial Ratio | 2.00349655 | |
| Dispersion correction | -0.025428045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.33159 | 29.56015 | 2.22856 |
| y | -2.45147 | 1.76821 | -0.68326 |
| z | 12.96953 | -12.36506 | 0.60446 |
| μ [Debye] | 6.12077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66566132 | Eh |
| Final Single Point Energy | -2014.69108937 | |
| CPCM Dielectric | -0.04184379 | Eh |
| Nuclear Repulsion | 3310.06146811 | Eh |
| Dispersion correction | -0.025428045 | Eh |
Report data
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