GENERAL INFO
| Title: | Flucycloxuron_Z_CONF139_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343790 |
| 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 | 1.732076 |
| F2 | C30 | 1.336233 |
| F3 | C31 | 1.334494 |
| O4 | N7 | 1.362766 |
| O4 | C20 | 1.414777 |
| O5 | C27 | 1.214886 |
| O6 | C29 | 1.214966 |
| N7 | C13 | 1.275675 |
| N8 | C24 | 1.400182 |
| N8 | C27 | 1.346522 |
| N8 | H50 | 1.015717 |
| N9 | H51 | 1.012520 |
| N9 | C29 | 1.359912 |
| N9 | C27 | 1.405819 |
| C10 | C12 | 1.496981 |
| C10 | H35 | 1.086320 |
| C10 | C11 | 1.503750 |
| C10 | C13 | 1.487582 |
| C11 | C12 | 1.493243 |
| C11 | H37 | 1.082580 |
| C11 | H36 | 1.083358 |
| C12 | H39 | 1.083215 |
| C12 | H38 | 1.082609 |
| C13 | C14 | 1.476641 |
| C14 | C16 | 1.394988 |
| C14 | C15 | 1.394089 |
| C15 | C17 | 1.385375 |
| C15 | H40 | 1.082185 |
| C16 | C18 | 1.384654 |
| C16 | H41 | 1.082134 |
| C17 | H42 | 1.081677 |
| C17 | C19 | 1.385422 |
| C18 | C19 | 1.386577 |
| C18 | H43 | 1.081768 |
| C20 | C21 | 1.503609 |
| C20 | H45 | 1.094028 |
| C20 | H44 | 1.092624 |
| C21 | C22 | 1.390167 |
| C21 | C23 | 1.389797 |
| C22 | C25 | 1.383653 |
| C22 | H46 | 1.083801 |
| C23 | C26 | 1.387198 |
| C23 | H47 | 1.083388 |
| C24 | C25 | 1.395729 |
| C24 | C26 | 1.395376 |
| C25 | H48 | 1.084011 |
| C26 | H49 | 1.077381 |
| C28 | C29 | 1.493225 |
| C28 | C31 | 1.389011 |
| C28 | C30 | 1.387792 |
| C30 | C32 | 1.378838 |
| C31 | C33 | 1.378260 |
| C32 | H52 | 1.081765 |
| C32 | C34 | 1.386386 |
| C33 | H53 | 1.081677 |
| C33 | C34 | 1.387323 |
| C34 | H54 | 1.081386 |
Solvation input
| CPCM Dielectric | -0.04010498Eh |
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 | -2014.66586495 | Eh |
| Nuclear Repulsion | 3273.54626612 | Eh |
| Electronic Energy | -5288.21213107 | Eh |
| One Electron Energy | -9266.97732031 | Eh |
| Two Electron Energy | 3978.76518924 | Eh |
| Potential Energy | -4022.29388207 | Eh |
| Kinetic Energy | 2007.62801712 | Eh |
| Virial Ratio | 2.00350555 | |
| Dispersion correction | -0.025254241 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.44164 | -24.68613 | -2.24449 |
| y | -16.61485 | 16.60122 | -0.01363 |
| z | -12.81914 | 12.19531 | -0.62383 |
| μ [Debye] | 5.92141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66586495 | Eh |
| Final Single Point Energy | -2014.69111919 | |
| CPCM Dielectric | -0.04010498 | Eh |
| Nuclear Repulsion | 3273.54626612 | Eh |
| Dispersion correction | -0.025254241 | Eh |
Report data
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