GENERAL INFO
| Title: | Acrinathrin_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453220 |
| 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 | 1.331174 |
| F2 | C30 | 1.333688 |
| F3 | C30 | 1.332063 |
| F4 | C31 | 1.330652 |
| F5 | C31 | 1.333470 |
| F6 | C31 | 1.331455 |
| O7 | C21 | 1.425020 |
| O7 | C19 | 1.338749 |
| O8 | C19 | 1.205136 |
| O9 | C22 | 1.357834 |
| O9 | C26 | 1.403347 |
| O10 | C22 | 1.201548 |
| O11 | C33 | 1.373265 |
| O11 | C28 | 1.359312 |
| N12 | C24 | 1.148378 |
| C13 | C15 | 1.520740 |
| C13 | C16 | 1.511670 |
| C13 | C17 | 1.508899 |
| C13 | C14 | 1.489687 |
| C14 | H39 | 1.085651 |
| C14 | C18 | 1.477444 |
| C14 | C15 | 1.525208 |
| C15 | H40 | 1.083288 |
| C15 | C19 | 1.472353 |
| C16 | H42 | 1.091425 |
| C16 | H41 | 1.091572 |
| C16 | H43 | 1.090759 |
| C17 | H46 | 1.086225 |
| C17 | H45 | 1.091747 |
| C17 | H44 | 1.091223 |
| C18 | H47 | 1.084731 |
| C18 | C20 | 1.337049 |
| C20 | C22 | 1.460041 |
| C20 | H48 | 1.081967 |
| C21 | C23 | 1.508335 |
| C21 | C24 | 1.464877 |
| C21 | H49 | 1.093468 |
| C23 | C27 | 1.391677 |
| C23 | C25 | 1.385337 |
| C25 | H50 | 1.083449 |
| C25 | C28 | 1.391785 |
| C26 | H51 | 1.096288 |
| C26 | C30 | 1.529441 |
| C26 | C31 | 1.526835 |
| C27 | C29 | 1.383745 |
| C27 | H52 | 1.083052 |
| C28 | C32 | 1.388390 |
| C29 | H53 | 1.082026 |
| C29 | C32 | 1.388469 |
| C32 | H54 | 1.081360 |
| C33 | C35 | 1.385923 |
| C33 | C34 | 1.388334 |
| C34 | H55 | 1.083151 |
| C34 | C36 | 1.387008 |
| C35 | H56 | 1.082136 |
| C35 | C37 | 1.388514 |
| C36 | H57 | 1.082316 |
| C36 | C38 | 1.389197 |
| C37 | H58 | 1.082336 |
| C37 | C38 | 1.387486 |
| C38 | H59 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03984633Eh |
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 | -2033.58558553 | Eh |
| Nuclear Repulsion | 4585.46949137 | Eh |
| Electronic Energy | -6619.05507690 | Eh |
| One Electron Energy | -11918.09762849 | Eh |
| Two Electron Energy | 5299.04255159 | Eh |
| Potential Energy | -4059.36475029 | Eh |
| Kinetic Energy | 2025.77916475 | Eh |
| Virial Ratio | 2.00385354 | |
| Dispersion correction | -0.037468148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.35902 | 45.00064 | 0.64162 |
| y | 6.21918 | -5.21855 | 1.00063 |
| z | -2.10949 | 2.96914 | 0.85965 |
| μ [Debye] | 3.72869 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58558553 | Eh |
| Final Single Point Energy | -2033.62305368 | |
| CPCM Dielectric | -0.03984633 | Eh |
| Nuclear Repulsion | 4585.46949137 | Eh |
| Dispersion correction | -0.037468148 | Eh |
Report data
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