GENERAL INFO
| Title: | Acrinathrin_CONF151_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453109 |
| 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 | 1.334611 |
| F2 | C30 | 1.329840 |
| F3 | C30 | 1.331489 |
| F4 | C31 | 1.331974 |
| F5 | C31 | 1.331347 |
| F6 | C31 | 1.331079 |
| O7 | C21 | 1.419244 |
| O7 | C19 | 1.346955 |
| O8 | C19 | 1.202292 |
| O9 | C22 | 1.359267 |
| O9 | C26 | 1.404187 |
| O10 | C22 | 1.201792 |
| O11 | C28 | 1.362566 |
| O11 | C33 | 1.369024 |
| N12 | C24 | 1.148076 |
| C13 | C17 | 1.509295 |
| C13 | C15 | 1.502089 |
| C13 | C16 | 1.512126 |
| C13 | C14 | 1.501677 |
| C14 | H39 | 1.081522 |
| C14 | C18 | 1.467912 |
| C14 | C15 | 1.539009 |
| C15 | C19 | 1.474530 |
| C15 | H40 | 1.083890 |
| C16 | H43 | 1.091276 |
| C16 | H41 | 1.090620 |
| C16 | H42 | 1.091215 |
| C17 | H45 | 1.085752 |
| C17 | H44 | 1.091555 |
| C17 | H46 | 1.091409 |
| C18 | H47 | 1.083909 |
| C18 | C20 | 1.340096 |
| C20 | C22 | 1.461520 |
| C20 | H48 | 1.082129 |
| C21 | C24 | 1.467638 |
| C21 | H49 | 1.093219 |
| C21 | C23 | 1.515754 |
| C23 | C27 | 1.391270 |
| C23 | C25 | 1.386338 |
| C25 | H50 | 1.083023 |
| C25 | C28 | 1.389727 |
| C26 | C31 | 1.529038 |
| C26 | H51 | 1.095872 |
| C26 | C30 | 1.528435 |
| C27 | C29 | 1.385880 |
| C27 | H52 | 1.082703 |
| C28 | C32 | 1.386840 |
| C29 | C32 | 1.385821 |
| C29 | H53 | 1.081349 |
| C32 | H54 | 1.082607 |
| C33 | C35 | 1.390054 |
| C33 | C34 | 1.388041 |
| C34 | H55 | 1.082892 |
| C34 | C36 | 1.387156 |
| C35 | C37 | 1.387664 |
| C35 | H56 | 1.083035 |
| C36 | H57 | 1.082401 |
| C36 | C38 | 1.387841 |
| C37 | C38 | 1.388044 |
| C37 | H58 | 1.082403 |
| C38 | H59 | 1.081964 |
Solvation input
| CPCM Dielectric | -0.03842866Eh |
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 | -2033.58632404 | Eh |
| Nuclear Repulsion | 4389.22604554 | Eh |
| Electronic Energy | -6422.81236958 | Eh |
| One Electron Energy | -11525.04929225 | Eh |
| Two Electron Energy | 5102.23692267 | Eh |
| Potential Energy | -4059.34652905 | Eh |
| Kinetic Energy | 2025.76020501 | Eh |
| Virial Ratio | 2.00386330 | |
| Dispersion correction | -0.034465593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -61.14701 | 61.61111 | 0.46410 |
| y | -9.31858 | 10.98735 | 1.66877 |
| z | 31.92090 | -31.67734 | 0.24355 |
| μ [Debye] | 4.44597 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58632404 | Eh |
| Final Single Point Energy | -2033.62078963 | |
| CPCM Dielectric | -0.03842866 | Eh |
| Nuclear Repulsion | 4389.22604554 | Eh |
| Dispersion correction | -0.034465593 | Eh |
Report data
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