GENERAL INFO
| Title: | Acrinathrin_CONF132_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453098 |
| 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 | 1.333151 |
| F2 | C30 | 1.331403 |
| F3 | C30 | 1.331905 |
| F4 | C31 | 1.332691 |
| F5 | C31 | 1.331342 |
| F6 | C31 | 1.331966 |
| O7 | C19 | 1.338142 |
| O7 | C21 | 1.422998 |
| O8 | C19 | 1.204998 |
| O9 | C22 | 1.357726 |
| O9 | C26 | 1.403707 |
| O10 | C22 | 1.201850 |
| O11 | C28 | 1.363520 |
| O11 | C33 | 1.371766 |
| N12 | C24 | 1.148339 |
| C13 | C15 | 1.521901 |
| C13 | C16 | 1.511483 |
| C13 | C17 | 1.508463 |
| C13 | C14 | 1.489206 |
| C14 | C15 | 1.525873 |
| C14 | C18 | 1.475964 |
| C14 | H39 | 1.084838 |
| C15 | H40 | 1.083292 |
| C15 | C19 | 1.472480 |
| C16 | H42 | 1.091563 |
| C16 | H43 | 1.091410 |
| C16 | H41 | 1.090711 |
| C17 | H46 | 1.091046 |
| C17 | H44 | 1.091661 |
| C17 | H45 | 1.086528 |
| C18 | H47 | 1.084563 |
| C18 | C20 | 1.337443 |
| C20 | H48 | 1.081965 |
| C20 | C22 | 1.459829 |
| C21 | C23 | 1.509475 |
| C21 | C24 | 1.464801 |
| C21 | H49 | 1.094458 |
| C23 | C27 | 1.390730 |
| C23 | C25 | 1.385895 |
| C25 | C28 | 1.389753 |
| C25 | H50 | 1.083428 |
| C26 | C30 | 1.532503 |
| C26 | H51 | 1.096248 |
| C26 | C31 | 1.528218 |
| C27 | C29 | 1.384213 |
| C27 | H52 | 1.082619 |
| C28 | C32 | 1.387930 |
| C29 | C32 | 1.388222 |
| C29 | H53 | 1.081846 |
| C32 | H54 | 1.082492 |
| C33 | C34 | 1.386341 |
| C33 | C35 | 1.389080 |
| C34 | H55 | 1.082842 |
| C34 | C36 | 1.388569 |
| C35 | C37 | 1.386821 |
| C35 | H56 | 1.081820 |
| C36 | C38 | 1.387706 |
| C36 | H57 | 1.082390 |
| C37 | C38 | 1.388977 |
| C37 | H58 | 1.082484 |
| C38 | H59 | 1.082114 |
Solvation input
| CPCM Dielectric | -0.04035057Eh |
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 | -2033.58477348 | Eh |
| Nuclear Repulsion | 4580.11132634 | Eh |
| Electronic Energy | -6613.69609981 | Eh |
| One Electron Energy | -11907.03521110 | Eh |
| Two Electron Energy | 5293.33911129 | Eh |
| Potential Energy | -4059.36490162 | Eh |
| Kinetic Energy | 2025.78012814 | Eh |
| Virial Ratio | 2.00385266 | |
| Dispersion correction | -0.037420067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.13716 | 42.74700 | 0.60985 |
| y | 8.58234 | -7.02941 | 1.55293 |
| z | -11.82125 | 11.97399 | 0.15274 |
| μ [Debye] | 4.25844 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58477348 | Eh |
| Final Single Point Energy | -2033.62219354 | |
| CPCM Dielectric | -0.04035057 | Eh |
| Nuclear Repulsion | 4580.11132634 | Eh |
| Dispersion correction | -0.037420067 | Eh |
Report data
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