GENERAL INFO
| Title: | Acrinathrin_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453206 |
| 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 | 1.333451 |
| F2 | C30 | 1.331609 |
| F3 | C30 | 1.331810 |
| F4 | C31 | 1.332887 |
| F5 | C31 | 1.331518 |
| F6 | C31 | 1.331953 |
| O7 | C19 | 1.349986 |
| O7 | C21 | 1.417906 |
| O8 | C19 | 1.203057 |
| O9 | C26 | 1.403569 |
| O9 | C22 | 1.355565 |
| O10 | C22 | 1.201841 |
| O11 | C28 | 1.362260 |
| O11 | C33 | 1.369556 |
| N12 | C24 | 1.149085 |
| C13 | C14 | 1.489347 |
| C13 | C15 | 1.524548 |
| C13 | C16 | 1.508906 |
| C13 | C17 | 1.508111 |
| C14 | C18 | 1.479418 |
| C14 | H39 | 1.088165 |
| C14 | C15 | 1.513461 |
| C15 | H40 | 1.083414 |
| C15 | C19 | 1.469561 |
| C16 | H41 | 1.090761 |
| C16 | H42 | 1.091801 |
| C16 | H43 | 1.091592 |
| C17 | H44 | 1.091661 |
| C17 | H45 | 1.087705 |
| C17 | H46 | 1.091547 |
| C18 | C20 | 1.334903 |
| C18 | H47 | 1.085906 |
| C20 | C22 | 1.461831 |
| C20 | H48 | 1.082512 |
| C21 | C24 | 1.468797 |
| C21 | H49 | 1.093167 |
| C21 | C23 | 1.507305 |
| C23 | C27 | 1.386759 |
| C23 | C25 | 1.390969 |
| C25 | H50 | 1.083936 |
| C25 | C28 | 1.387188 |
| C26 | C31 | 1.527993 |
| C26 | C30 | 1.528618 |
| C26 | H51 | 1.096245 |
| C27 | C29 | 1.388193 |
| C27 | H52 | 1.082646 |
| C28 | C32 | 1.390738 |
| C29 | C32 | 1.383701 |
| C29 | H53 | 1.081909 |
| C32 | H54 | 1.082727 |
| C33 | C34 | 1.387685 |
| C33 | C35 | 1.390137 |
| C34 | H55 | 1.083297 |
| C34 | C36 | 1.387604 |
| C35 | H56 | 1.083411 |
| C35 | C37 | 1.387641 |
| C36 | C38 | 1.388568 |
| C36 | H57 | 1.082676 |
| C37 | C38 | 1.389000 |
| C37 | H58 | 1.082852 |
| C38 | H59 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03609219Eh |
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 | -2033.58780221 | Eh |
| Nuclear Repulsion | 4399.78658542 | Eh |
| Electronic Energy | -6433.37438763 | Eh |
| One Electron Energy | -11548.52305644 | Eh |
| Two Electron Energy | 5115.14866881 | Eh |
| Potential Energy | -4059.35077516 | Eh |
| Kinetic Energy | 2025.76297295 | Eh |
| Virial Ratio | 2.00386266 | |
| Dispersion correction | -0.032938455 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.84191 | 58.98856 | -2.85335 |
| y | -12.32959 | 13.14046 | 0.81087 |
| z | -26.48376 | 25.51646 | -0.96730 |
| μ [Debye] | 7.93058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58780221 | Eh |
| Final Single Point Energy | -2033.62074067 | |
| CPCM Dielectric | -0.03609219 | Eh |
| Nuclear Repulsion | 4399.78658542 | Eh |
| Dispersion correction | -0.032938455 | Eh |
Report data
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