GENERAL INFO
| Title: | Acrinathrin_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453133 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H21F6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C30 | 1.334229 |
| F2 | C30 | 1.330597 |
| F3 | C30 | 1.331735 |
| F4 | C31 | 1.331202 |
| F5 | C31 | 1.330808 |
| F6 | C31 | 1.333733 |
| O7 | C19 | 1.344998 |
| O7 | C21 | 1.422084 |
| O8 | C19 | 1.204182 |
| O9 | C26 | 1.404015 |
| O9 | C22 | 1.357846 |
| O10 | C22 | 1.202524 |
| O11 | C28 | 1.362271 |
| O11 | C33 | 1.370190 |
| N12 | C24 | 1.148505 |
| C13 | C14 | 1.506504 |
| C13 | C17 | 1.508815 |
| C13 | C16 | 1.509169 |
| C13 | C15 | 1.510516 |
| C14 | C15 | 1.528378 |
| C14 | H39 | 1.080511 |
| C14 | C18 | 1.462351 |
| C15 | H40 | 1.083361 |
| C15 | C19 | 1.472386 |
| C16 | H43 | 1.090529 |
| C16 | H41 | 1.091482 |
| C16 | H42 | 1.091532 |
| C17 | H46 | 1.091134 |
| C17 | H44 | 1.085979 |
| C17 | H45 | 1.091340 |
| C18 | H47 | 1.082388 |
| C18 | C20 | 1.340894 |
| C20 | H48 | 1.082211 |
| C20 | C22 | 1.460242 |
| C21 | C24 | 1.464732 |
| C21 | C23 | 1.510284 |
| C21 | H49 | 1.094626 |
| C23 | C27 | 1.386408 |
| C23 | C25 | 1.390284 |
| C25 | H50 | 1.084130 |
| C25 | C28 | 1.387027 |
| C26 | H51 | 1.096428 |
| C26 | C30 | 1.529387 |
| C26 | C31 | 1.527697 |
| C27 | C29 | 1.388073 |
| C27 | H52 | 1.082342 |
| C28 | C32 | 1.390210 |
| C29 | H53 | 1.081838 |
| C29 | C32 | 1.384370 |
| C32 | H54 | 1.082697 |
| C33 | C34 | 1.387036 |
| C33 | C35 | 1.389807 |
| C34 | C36 | 1.387832 |
| C34 | H55 | 1.082786 |
| C35 | H56 | 1.082976 |
| C35 | C37 | 1.387113 |
| C36 | C38 | 1.387703 |
| C36 | H57 | 1.082363 |
| C37 | C38 | 1.388690 |
| C37 | H58 | 1.082320 |
| C38 | H59 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03678600Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.59103493 | Eh |
| Nuclear Repulsion | 4052.14975248 | Eh |
| Electronic Energy | -6085.74078742 | Eh |
| One Electron Energy | -10850.68738585 | Eh |
| Two Electron Energy | 4764.94659843 | Eh |
| Potential Energy | -4059.35443326 | Eh |
| Kinetic Energy | 2025.76339833 | Eh |
| Virial Ratio | 2.00386404 | |
| Dispersion correction | -0.029436837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -58.02689 | 57.96919 | -0.05771 |
| y | -70.77628 | 69.22534 | -1.55094 |
| z | 14.02354 | -14.63030 | -0.60676 |
| μ [Debye] | 4.23568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59103493 | Eh |
| Final Single Point Energy | -2033.62047177 | |
| CPCM Dielectric | -0.036786 | Eh |
| Nuclear Repulsion | 4052.14975248 | Eh |
| Dispersion correction | -0.029436837 | Eh |
Report data
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