GENERAL INFO
| Title: | Acrinathrin_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453136 |
| 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 | 1.333399 |
| F2 | C30 | 1.331610 |
| F3 | C30 | 1.332194 |
| F4 | C31 | 1.331513 |
| F5 | C31 | 1.333402 |
| F6 | C31 | 1.331491 |
| O7 | C19 | 1.344965 |
| O7 | C21 | 1.420994 |
| O8 | C19 | 1.203696 |
| O9 | C26 | 1.403195 |
| O9 | C22 | 1.359359 |
| O10 | C22 | 1.202364 |
| O11 | C33 | 1.371140 |
| O11 | C28 | 1.361038 |
| N12 | C24 | 1.148253 |
| C13 | C15 | 1.509665 |
| C13 | C14 | 1.508125 |
| C13 | C17 | 1.508775 |
| C13 | C16 | 1.509149 |
| C14 | C15 | 1.528804 |
| C14 | H39 | 1.080633 |
| C14 | C18 | 1.461244 |
| C15 | H40 | 1.083419 |
| C15 | C19 | 1.472411 |
| C16 | H41 | 1.091673 |
| C16 | H42 | 1.090403 |
| C16 | H43 | 1.091488 |
| C17 | H44 | 1.091484 |
| C17 | H45 | 1.086245 |
| C17 | H46 | 1.091527 |
| C18 | H47 | 1.082321 |
| C18 | C20 | 1.341332 |
| C20 | H48 | 1.082145 |
| C20 | C22 | 1.460007 |
| C21 | C24 | 1.464556 |
| C21 | C23 | 1.511223 |
| C21 | H49 | 1.094639 |
| C23 | C27 | 1.385632 |
| C23 | C25 | 1.390955 |
| C25 | H50 | 1.083507 |
| C25 | C28 | 1.387061 |
| C26 | H51 | 1.096797 |
| C26 | C30 | 1.529915 |
| C26 | C31 | 1.527576 |
| C27 | H52 | 1.082561 |
| C27 | C29 | 1.388745 |
| C28 | C32 | 1.391414 |
| C29 | C32 | 1.383604 |
| C29 | H53 | 1.081978 |
| C32 | H54 | 1.082869 |
| C33 | C35 | 1.389667 |
| C33 | C34 | 1.386701 |
| C34 | H55 | 1.083062 |
| C34 | C36 | 1.388218 |
| C35 | C37 | 1.387021 |
| C35 | H56 | 1.083165 |
| C36 | H57 | 1.082496 |
| C36 | C38 | 1.387809 |
| C37 | H58 | 1.082460 |
| C37 | C38 | 1.389154 |
| C38 | H59 | 1.082117 |
Solvation input
| CPCM Dielectric | -0.03677629Eh |
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 | -2033.59098745 | Eh |
| Nuclear Repulsion | 4072.08607385 | Eh |
| Electronic Energy | -6105.67706130 | Eh |
| One Electron Energy | -10890.46534913 | Eh |
| Two Electron Energy | 4784.78828784 | Eh |
| Potential Energy | -4059.34267201 | Eh |
| Kinetic Energy | 2025.75168457 | Eh |
| Virial Ratio | 2.00386982 | |
| Dispersion correction | -0.029535860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.05159 | 57.05187 | 0.00028 |
| y | -71.26348 | 69.56034 | -1.70315 |
| z | 10.44311 | -11.12006 | -0.67695 |
| μ [Debye] | 4.65847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59098745 | Eh |
| Final Single Point Energy | -2033.62052331 | |
| CPCM Dielectric | -0.03677629 | Eh |
| Nuclear Repulsion | 4072.08607385 | Eh |
| Dispersion correction | -0.029535860 | Eh |
Report data
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