GENERAL INFO
| Title: | Flucycloxuron_E_CONF353_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343966 |
| 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 | 1.732657 |
| F2 | C30 | 1.334371 |
| F3 | C31 | 1.336401 |
| O4 | C20 | 1.422103 |
| O4 | N7 | 1.378696 |
| O5 | C27 | 1.214133 |
| O6 | C29 | 1.214989 |
| N7 | C13 | 1.273101 |
| N8 | C24 | 1.398707 |
| N8 | C27 | 1.346389 |
| N8 | H50 | 1.015550 |
| N9 | C27 | 1.406190 |
| N9 | H51 | 1.012680 |
| N9 | C29 | 1.359147 |
| C10 | C12 | 1.506276 |
| C10 | C11 | 1.505199 |
| C10 | H35 | 1.083557 |
| C10 | C13 | 1.475344 |
| C11 | H37 | 1.082188 |
| C11 | C12 | 1.487071 |
| C11 | H36 | 1.082404 |
| C12 | H39 | 1.082906 |
| C12 | H38 | 1.082169 |
| C13 | C14 | 1.484186 |
| C14 | C15 | 1.391756 |
| C14 | C16 | 1.389530 |
| C15 | C17 | 1.385306 |
| C15 | H40 | 1.083091 |
| C16 | C18 | 1.387332 |
| C16 | H41 | 1.082652 |
| C17 | C19 | 1.386435 |
| C17 | H42 | 1.081659 |
| C18 | C19 | 1.385191 |
| C18 | H43 | 1.081586 |
| C20 | H44 | 1.091189 |
| C20 | C21 | 1.500372 |
| C20 | H45 | 1.094517 |
| C21 | C22 | 1.391505 |
| C21 | C23 | 1.389358 |
| C22 | C25 | 1.382721 |
| C22 | H46 | 1.083233 |
| C23 | C26 | 1.387252 |
| C23 | H47 | 1.083900 |
| C24 | C25 | 1.396999 |
| C24 | C26 | 1.395011 |
| C25 | H48 | 1.084048 |
| C26 | H49 | 1.077343 |
| C28 | C31 | 1.386982 |
| C28 | C30 | 1.388230 |
| C28 | C29 | 1.492337 |
| C30 | C32 | 1.378098 |
| C31 | C33 | 1.378960 |
| C32 | H52 | 1.081513 |
| C32 | C34 | 1.387424 |
| C33 | C34 | 1.386535 |
| C33 | H53 | 1.081593 |
| C34 | H54 | 1.081301 |
Solvation input
| CPCM Dielectric | -0.04082987Eh |
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 | -2014.66364632 | Eh |
| Nuclear Repulsion | 3441.43642414 | Eh |
| Electronic Energy | -5456.10007046 | Eh |
| One Electron Energy | -9602.55377179 | Eh |
| Two Electron Energy | 4146.45370133 | Eh |
| Potential Energy | -4022.32501893 | Eh |
| Kinetic Energy | 2007.66137262 | Eh |
| Virial Ratio | 2.00348778 | |
| Dispersion correction | -0.028119138 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.39992 | 28.85887 | 2.45895 |
| y | -6.01571 | 4.61800 | -1.39770 |
| z | 11.90015 | -11.02257 | 0.87758 |
| μ [Debye] | 7.52738 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66364632 | Eh |
| Final Single Point Energy | -2014.69176546 | |
| CPCM Dielectric | -0.04082987 | Eh |
| Nuclear Repulsion | 3441.43642414 | Eh |
| Dispersion correction | -0.028119138 | Eh |
Report data
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