GENERAL INFO
| Title: | Acrinathrin_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453204 |
| 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 | 1.334552 |
| F2 | C30 | 1.330933 |
| F3 | C30 | 1.331407 |
| F4 | C31 | 1.332815 |
| F5 | C31 | 1.331773 |
| F6 | C31 | 1.331585 |
| O7 | C19 | 1.351547 |
| O7 | C21 | 1.409108 |
| O8 | C19 | 1.202356 |
| O9 | C22 | 1.356391 |
| O9 | C26 | 1.404581 |
| O10 | C22 | 1.201728 |
| O11 | C33 | 1.370588 |
| O11 | C28 | 1.361930 |
| N12 | C24 | 1.148648 |
| C13 | C14 | 1.488741 |
| C13 | C17 | 1.508321 |
| C13 | C16 | 1.509870 |
| C13 | C15 | 1.523410 |
| C14 | C18 | 1.480317 |
| C14 | H39 | 1.088095 |
| C14 | C15 | 1.517009 |
| C15 | H40 | 1.083291 |
| C15 | C19 | 1.468813 |
| C16 | H43 | 1.090922 |
| C16 | H42 | 1.092092 |
| C16 | H41 | 1.091851 |
| C17 | H46 | 1.091819 |
| C17 | H44 | 1.091968 |
| C17 | H45 | 1.087567 |
| C18 | C20 | 1.335483 |
| C18 | H47 | 1.085804 |
| C20 | H48 | 1.082540 |
| C20 | C22 | 1.462579 |
| C21 | C23 | 1.514447 |
| C21 | H49 | 1.094303 |
| C21 | C24 | 1.466322 |
| C23 | C27 | 1.389633 |
| C23 | C25 | 1.384988 |
| C25 | H50 | 1.081258 |
| C25 | C28 | 1.390995 |
| C26 | H51 | 1.096352 |
| C26 | C31 | 1.529941 |
| C26 | C30 | 1.528641 |
| C27 | H52 | 1.083589 |
| C27 | C29 | 1.385196 |
| C28 | C32 | 1.387192 |
| C29 | C32 | 1.386697 |
| C29 | H53 | 1.082090 |
| C32 | H54 | 1.082617 |
| C33 | C35 | 1.390228 |
| C33 | C34 | 1.386909 |
| C34 | C36 | 1.388335 |
| C34 | H55 | 1.083284 |
| C35 | H56 | 1.083434 |
| C35 | C37 | 1.387102 |
| C36 | C38 | 1.388079 |
| C36 | H57 | 1.082696 |
| C37 | H58 | 1.082865 |
| C37 | C38 | 1.389606 |
| C38 | H59 | 1.082127 |
Solvation input
| CPCM Dielectric | -0.03670871Eh |
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 | -2033.58631767 | Eh |
| Nuclear Repulsion | 4486.61979323 | Eh |
| Electronic Energy | -6520.20611089 | Eh |
| One Electron Energy | -11720.62884227 | Eh |
| Two Electron Energy | 5200.42273137 | Eh |
| Potential Energy | -4059.34523214 | Eh |
| Kinetic Energy | 2025.75891448 | Eh |
| Virial Ratio | 2.00386394 | |
| Dispersion correction | -0.035834302 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -69.82641 | 67.54862 | -2.27778 |
| y | -6.81140 | 7.52258 | 0.71118 |
| z | 35.47130 | -32.86117 | 2.61013 |
| μ [Debye] | 8.98909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58631767 | Eh |
| Final Single Point Energy | -2033.62215197 | |
| CPCM Dielectric | -0.03670871 | Eh |
| Nuclear Repulsion | 4486.61979323 | Eh |
| Dispersion correction | -0.035834302 | Eh |
Report data
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