GENERAL INFO
| Title: | Flucycloxuron_E_CONF249_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344021 |
| 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 | 1.732554 |
| F2 | C30 | 1.336040 |
| F3 | C31 | 1.333972 |
| O4 | C20 | 1.413618 |
| O4 | N7 | 1.373397 |
| O5 | C27 | 1.214598 |
| O6 | C29 | 1.215306 |
| N7 | C13 | 1.272297 |
| N8 | C24 | 1.399242 |
| N8 | H50 | 1.015748 |
| N8 | C27 | 1.345690 |
| N9 | C29 | 1.360217 |
| N9 | C27 | 1.405919 |
| N9 | H51 | 1.012508 |
| C10 | H35 | 1.083603 |
| C10 | C13 | 1.475801 |
| C10 | C12 | 1.505730 |
| C10 | C11 | 1.506315 |
| C11 | C12 | 1.487360 |
| C11 | H37 | 1.082243 |
| C11 | H36 | 1.082723 |
| C12 | H38 | 1.082230 |
| C12 | H39 | 1.082780 |
| C13 | C14 | 1.484613 |
| C14 | C15 | 1.390250 |
| C14 | C16 | 1.391086 |
| C15 | H40 | 1.082671 |
| C15 | C17 | 1.386791 |
| C16 | H41 | 1.082876 |
| C16 | C18 | 1.386403 |
| C17 | H42 | 1.081680 |
| C17 | C19 | 1.385542 |
| C18 | H43 | 1.081706 |
| C18 | C19 | 1.385865 |
| C20 | C21 | 1.503329 |
| C20 | H44 | 1.092680 |
| C20 | H45 | 1.094783 |
| C21 | C23 | 1.392808 |
| C21 | C22 | 1.386951 |
| C22 | C25 | 1.389215 |
| C22 | H46 | 1.083927 |
| C23 | H47 | 1.083341 |
| C23 | C26 | 1.380772 |
| C24 | C25 | 1.392778 |
| C24 | C26 | 1.397461 |
| C25 | H48 | 1.077687 |
| C26 | H49 | 1.084030 |
| C28 | C29 | 1.491994 |
| C28 | C30 | 1.387610 |
| C28 | C31 | 1.388755 |
| C30 | C32 | 1.378801 |
| C31 | C33 | 1.378483 |
| C32 | H52 | 1.081715 |
| C32 | C34 | 1.386542 |
| C33 | H53 | 1.081590 |
| C33 | C34 | 1.387485 |
| C34 | H54 | 1.081448 |
Solvation input
| CPCM Dielectric | -0.04195834Eh |
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 | -2014.66581437 | Eh |
| Nuclear Repulsion | 3315.84125484 | Eh |
| Electronic Energy | -5330.50706921 | Eh |
| One Electron Energy | -9351.45215339 | Eh |
| Two Electron Energy | 4020.94508418 | Eh |
| Potential Energy | -4022.31914584 | Eh |
| Kinetic Energy | 2007.65333147 | Eh |
| Virial Ratio | 2.00349288 | |
| Dispersion correction | -0.025976473 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.28021 | 28.45941 | 2.17920 |
| y | -0.54040 | -0.41617 | -0.95657 |
| z | 12.92739 | -12.18155 | 0.74584 |
| μ [Debye] | 6.33933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66581437 | Eh |
| Final Single Point Energy | -2014.69179084 | |
| CPCM Dielectric | -0.04195834 | Eh |
| Nuclear Repulsion | 3315.84125484 | Eh |
| Dispersion correction | -0.025976473 | Eh |
Report data
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