GENERAL INFO
| Title: | Acrinathrin_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453217 |
| 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 | 1.335274 |
| F2 | C30 | 1.330638 |
| F3 | C30 | 1.331617 |
| F4 | C31 | 1.333147 |
| F5 | C31 | 1.331167 |
| F6 | C31 | 1.331709 |
| O7 | C21 | 1.411528 |
| O7 | C19 | 1.350871 |
| O8 | C19 | 1.202835 |
| O9 | C26 | 1.403168 |
| O9 | C22 | 1.356104 |
| O10 | C22 | 1.201481 |
| O11 | C28 | 1.359975 |
| O11 | C33 | 1.372399 |
| N12 | C24 | 1.148443 |
| C13 | C17 | 1.507955 |
| C13 | C14 | 1.487672 |
| C13 | C15 | 1.525651 |
| C13 | C16 | 1.508882 |
| C14 | C18 | 1.478903 |
| C14 | H39 | 1.087617 |
| C14 | C15 | 1.514075 |
| C15 | C19 | 1.468476 |
| C15 | H40 | 1.083090 |
| C16 | H41 | 1.091313 |
| C16 | H43 | 1.091835 |
| C16 | H42 | 1.090821 |
| C17 | H44 | 1.087640 |
| C17 | H46 | 1.091829 |
| C17 | H45 | 1.091847 |
| C18 | C20 | 1.335328 |
| C18 | H47 | 1.085533 |
| C20 | C22 | 1.461521 |
| C20 | H48 | 1.082151 |
| C21 | H49 | 1.095664 |
| C21 | C24 | 1.465853 |
| C21 | C23 | 1.518351 |
| C23 | C27 | 1.388461 |
| C23 | C25 | 1.387611 |
| C25 | C28 | 1.390900 |
| C25 | H50 | 1.081494 |
| C26 | H51 | 1.096757 |
| C26 | C31 | 1.528837 |
| C26 | C30 | 1.528660 |
| C27 | C29 | 1.386126 |
| C27 | H52 | 1.083569 |
| C28 | C32 | 1.389311 |
| C29 | H53 | 1.081992 |
| C29 | C32 | 1.384436 |
| C32 | H54 | 1.082693 |
| C33 | C34 | 1.386111 |
| C33 | C35 | 1.388587 |
| C34 | H55 | 1.082866 |
| C34 | C36 | 1.388485 |
| C35 | C37 | 1.387120 |
| C35 | H56 | 1.083147 |
| C36 | H57 | 1.082307 |
| C36 | C38 | 1.387788 |
| C37 | H58 | 1.082325 |
| C37 | C38 | 1.389059 |
| C38 | H59 | 1.082129 |
Solvation input
| CPCM Dielectric | -0.03851438Eh |
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 | -2033.58718823 | Eh |
| Nuclear Repulsion | 4422.32506208 | Eh |
| Electronic Energy | -6455.91225031 | Eh |
| One Electron Energy | -11591.74451791 | Eh |
| Two Electron Energy | 5135.83226760 | Eh |
| Potential Energy | -4059.34215493 | Eh |
| Kinetic Energy | 2025.75496670 | Eh |
| Virial Ratio | 2.00386632 | |
| Dispersion correction | -0.035163387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.01454 | 59.33893 | -0.67562 |
| y | -20.22588 | 20.30749 | 0.08160 |
| z | 51.32783 | -48.18761 | 3.14022 |
| μ [Debye] | 8.16709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58718823 | Eh |
| Final Single Point Energy | -2033.62235161 | |
| CPCM Dielectric | -0.03851438 | Eh |
| Nuclear Repulsion | 4422.32506208 | Eh |
| Dispersion correction | -0.035163387 | Eh |
Report data
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