GENERAL INFO
| Title: | Acrinathrin_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453213 |
| 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 | 1.334113 |
| F2 | C30 | 1.329928 |
| F3 | C30 | 1.333322 |
| F4 | C31 | 1.331369 |
| F5 | C31 | 1.332509 |
| F6 | C31 | 1.331413 |
| O7 | C21 | 1.415033 |
| O7 | C19 | 1.347945 |
| O8 | C19 | 1.202771 |
| O9 | C26 | 1.403683 |
| O9 | C22 | 1.356539 |
| O10 | C22 | 1.201614 |
| O11 | C28 | 1.363173 |
| O11 | C33 | 1.372270 |
| N12 | C24 | 1.149161 |
| C13 | C15 | 1.521737 |
| C13 | C17 | 1.508007 |
| C13 | C16 | 1.510019 |
| C13 | C14 | 1.489042 |
| C14 | H39 | 1.087943 |
| C14 | C18 | 1.479296 |
| C14 | C15 | 1.515225 |
| C15 | H40 | 1.083237 |
| C15 | C19 | 1.469807 |
| C16 | H43 | 1.091652 |
| C16 | H42 | 1.091741 |
| C16 | H41 | 1.090930 |
| C17 | H44 | 1.091680 |
| C17 | H46 | 1.091401 |
| C17 | H45 | 1.087317 |
| C18 | H47 | 1.085800 |
| C18 | C20 | 1.335860 |
| C20 | H48 | 1.082327 |
| C20 | C22 | 1.462816 |
| C21 | H49 | 1.093793 |
| C21 | C23 | 1.510241 |
| C21 | C24 | 1.467627 |
| C23 | C27 | 1.386922 |
| C23 | C25 | 1.388952 |
| C25 | C28 | 1.387414 |
| C25 | H50 | 1.082783 |
| C26 | C31 | 1.528908 |
| C26 | H51 | 1.096691 |
| C26 | C30 | 1.529698 |
| C27 | H52 | 1.082734 |
| C27 | C29 | 1.388134 |
| C28 | C32 | 1.389747 |
| C29 | H53 | 1.081926 |
| C29 | C32 | 1.384762 |
| C32 | H54 | 1.082647 |
| C33 | C35 | 1.386081 |
| C33 | C34 | 1.389631 |
| C34 | H55 | 1.083153 |
| C34 | C36 | 1.386773 |
| C35 | H56 | 1.082808 |
| C35 | C37 | 1.388583 |
| C36 | C38 | 1.389225 |
| C36 | H57 | 1.082517 |
| C37 | C38 | 1.387394 |
| C37 | H58 | 1.082324 |
| C38 | H59 | 1.082113 |
Solvation input
| CPCM Dielectric | -0.03729491Eh |
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 | -2033.58691744 | Eh |
| Nuclear Repulsion | 4430.87792827 | Eh |
| Electronic Energy | -6464.46484571 | Eh |
| One Electron Energy | -11609.86202725 | Eh |
| Two Electron Energy | 5145.39718153 | Eh |
| Potential Energy | -4059.35624533 | Eh |
| Kinetic Energy | 2025.76932789 | Eh |
| Virial Ratio | 2.00385907 | |
| Dispersion correction | -0.033850085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -77.91013 | 74.68518 | -3.22495 |
| y | -3.65687 | 5.08645 | 1.42958 |
| z | -3.17616 | 3.56615 | 0.38998 |
| μ [Debye] | 9.02109 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58691744 | Eh |
| Final Single Point Energy | -2033.62076753 | |
| CPCM Dielectric | -0.03729491 | Eh |
| Nuclear Repulsion | 4430.87792827 | Eh |
| Dispersion correction | -0.033850085 | Eh |
Report data
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