GENERAL INFO
| Title: | Acrinathrin_CONF402_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453190 |
| 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 | 1.332258 |
| F2 | C30 | 1.332833 |
| F3 | C30 | 1.331089 |
| F4 | C31 | 1.331495 |
| F5 | C31 | 1.331215 |
| F6 | C31 | 1.333023 |
| O7 | C19 | 1.344768 |
| O7 | C21 | 1.421251 |
| O8 | C19 | 1.205030 |
| O9 | C22 | 1.356867 |
| O9 | C26 | 1.404433 |
| O10 | C22 | 1.201795 |
| O11 | C33 | 1.369522 |
| O11 | C28 | 1.361916 |
| N12 | C24 | 1.148915 |
| C13 | C14 | 1.489013 |
| C13 | C15 | 1.516852 |
| C13 | C16 | 1.511647 |
| C13 | C17 | 1.508151 |
| C14 | H39 | 1.085234 |
| C14 | C18 | 1.478263 |
| C14 | C15 | 1.529595 |
| C15 | H40 | 1.083277 |
| C15 | C19 | 1.469536 |
| C16 | H42 | 1.091553 |
| C16 | H43 | 1.091309 |
| C16 | H41 | 1.090808 |
| C17 | H44 | 1.086338 |
| C17 | H46 | 1.091990 |
| C17 | H45 | 1.091424 |
| C18 | H47 | 1.084784 |
| C18 | C20 | 1.337610 |
| C20 | H48 | 1.082081 |
| C20 | C22 | 1.462407 |
| C21 | C24 | 1.471469 |
| C21 | C23 | 1.506912 |
| C21 | H49 | 1.094031 |
| C23 | C27 | 1.390684 |
| C23 | C25 | 1.385974 |
| C25 | H50 | 1.083461 |
| C25 | C28 | 1.389715 |
| C26 | C30 | 1.530687 |
| C26 | C31 | 1.531214 |
| C26 | H51 | 1.096957 |
| C27 | C29 | 1.384767 |
| C27 | H52 | 1.082135 |
| C28 | C32 | 1.388098 |
| C29 | H53 | 1.081942 |
| C29 | C32 | 1.388230 |
| C32 | H54 | 1.082472 |
| C33 | C34 | 1.387108 |
| C33 | C35 | 1.389674 |
| C34 | H55 | 1.082878 |
| C34 | C36 | 1.387812 |
| C35 | H56 | 1.082954 |
| C35 | C37 | 1.387254 |
| C36 | C38 | 1.387792 |
| C36 | H57 | 1.082400 |
| C37 | C38 | 1.388704 |
| C37 | H58 | 1.082486 |
| C38 | H59 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.04103038Eh |
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 | -2033.58784347 | Eh |
| Nuclear Repulsion | 4291.34230214 | Eh |
| Electronic Energy | -6324.93014561 | Eh |
| One Electron Energy | -11331.36451849 | Eh |
| Two Electron Energy | 5006.43437288 | Eh |
| Potential Energy | -4059.34190891 | Eh |
| Kinetic Energy | 2025.75406544 | Eh |
| Virial Ratio | 2.00386709 | |
| Dispersion correction | -0.032292663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.68745 | 65.42825 | -2.25919 |
| y | -22.75814 | 22.50938 | -0.24877 |
| z | -14.83123 | 12.44895 | -2.38228 |
| μ [Debye] | 8.36908 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58784347 | Eh |
| Final Single Point Energy | -2033.62013613 | |
| CPCM Dielectric | -0.04103038 | Eh |
| Nuclear Repulsion | 4291.34230214 | Eh |
| Dispersion correction | -0.032292663 | Eh |
Report data
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