GENERAL INFO
| Title: | Flucycloxuron_E_CONF344_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343974 |
| 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 | 1.732444 |
| F2 | C30 | 1.332842 |
| F3 | C31 | 1.336843 |
| O4 | C20 | 1.421768 |
| O4 | N7 | 1.375541 |
| O5 | C27 | 1.214480 |
| O6 | C29 | 1.215217 |
| N7 | C13 | 1.272611 |
| N8 | C27 | 1.346288 |
| N8 | H50 | 1.015339 |
| N8 | C24 | 1.399081 |
| N9 | H51 | 1.011658 |
| N9 | C29 | 1.361430 |
| N9 | C27 | 1.405661 |
| C10 | C12 | 1.506924 |
| C10 | C11 | 1.504533 |
| C10 | H35 | 1.083649 |
| C10 | C13 | 1.476516 |
| C11 | H37 | 1.082309 |
| C11 | C12 | 1.487433 |
| C11 | H36 | 1.082324 |
| C12 | H39 | 1.083091 |
| C12 | H38 | 1.082200 |
| C13 | C14 | 1.484297 |
| C14 | C16 | 1.390000 |
| C14 | C15 | 1.391967 |
| C15 | H40 | 1.082860 |
| C15 | C17 | 1.385443 |
| C16 | C18 | 1.387319 |
| C16 | H41 | 1.082701 |
| C17 | C19 | 1.386489 |
| C17 | H42 | 1.081738 |
| C18 | C19 | 1.385056 |
| C18 | H43 | 1.081663 |
| C20 | H45 | 1.094298 |
| C20 | C21 | 1.500625 |
| C20 | H44 | 1.091142 |
| C21 | C22 | 1.387845 |
| C21 | C23 | 1.392878 |
| C22 | H46 | 1.083618 |
| C22 | C25 | 1.389124 |
| C23 | H47 | 1.083861 |
| C23 | C26 | 1.380861 |
| C24 | C26 | 1.398124 |
| C24 | C25 | 1.394199 |
| C25 | H48 | 1.077380 |
| C26 | H49 | 1.084021 |
| C28 | C31 | 1.389587 |
| C28 | C30 | 1.390997 |
| C28 | C29 | 1.492546 |
| C30 | C32 | 1.378067 |
| C31 | C33 | 1.378811 |
| C32 | H52 | 1.081690 |
| C32 | C34 | 1.386494 |
| C33 | C34 | 1.386238 |
| C33 | H53 | 1.081674 |
| C34 | H54 | 1.081362 |
Solvation input
| CPCM Dielectric | -0.04124974Eh |
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 | -2014.66460315 | Eh |
| Nuclear Repulsion | 3388.97134440 | Eh |
| Electronic Energy | -5403.63594755 | Eh |
| One Electron Energy | -9497.71393287 | Eh |
| Two Electron Energy | 4094.07798532 | Eh |
| Potential Energy | -4022.30879957 | Eh |
| Kinetic Energy | 2007.64419643 | Eh |
| Virial Ratio | 2.00349684 | |
| Dispersion correction | -0.026902038 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.43102 | 29.87201 | 2.44098 |
| y | -3.29768 | 2.21479 | -1.08289 |
| z | 11.84128 | -11.37342 | 0.46786 |
| μ [Debye] | 6.89102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66460315 | Eh |
| Final Single Point Energy | -2014.69150518 | |
| CPCM Dielectric | -0.04124974 | Eh |
| Nuclear Repulsion | 3388.9713444 | Eh |
| Dispersion correction | -0.026902038 | Eh |
Report data
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