GENERAL INFO
| Title: | Acrinathrin_CONF369_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453182 |
| 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 | 1.331043 |
| F2 | C30 | 1.332760 |
| F3 | C30 | 1.333927 |
| F4 | C31 | 1.332570 |
| F5 | C31 | 1.331579 |
| F6 | C31 | 1.331051 |
| O7 | C21 | 1.419019 |
| O7 | C19 | 1.336604 |
| O8 | C19 | 1.205666 |
| O9 | C22 | 1.358924 |
| O9 | C26 | 1.403667 |
| O10 | C22 | 1.201680 |
| O11 | C28 | 1.361574 |
| O11 | C33 | 1.372258 |
| N12 | C24 | 1.148500 |
| C13 | C16 | 1.510551 |
| C13 | C17 | 1.508819 |
| C13 | C15 | 1.524841 |
| C13 | C14 | 1.489422 |
| C14 | H39 | 1.087089 |
| C14 | C18 | 1.480353 |
| C14 | C15 | 1.520038 |
| C15 | C19 | 1.472546 |
| C15 | H40 | 1.083471 |
| C16 | H43 | 1.090813 |
| C16 | H41 | 1.091875 |
| C16 | H42 | 1.091480 |
| C17 | H45 | 1.091786 |
| C17 | H44 | 1.091389 |
| C17 | H46 | 1.087124 |
| C18 | C20 | 1.336299 |
| C18 | H47 | 1.085556 |
| C20 | C22 | 1.460025 |
| C20 | H48 | 1.082246 |
| C21 | C24 | 1.467951 |
| C21 | C23 | 1.507239 |
| C21 | H49 | 1.093983 |
| C23 | C27 | 1.385742 |
| C23 | C25 | 1.390884 |
| C25 | H50 | 1.084002 |
| C25 | C28 | 1.387245 |
| C26 | C31 | 1.528249 |
| C26 | H51 | 1.096719 |
| C26 | C30 | 1.529670 |
| C27 | C29 | 1.388874 |
| C27 | H52 | 1.081424 |
| C28 | C32 | 1.391641 |
| C29 | H53 | 1.081948 |
| C29 | C32 | 1.383688 |
| C32 | H54 | 1.082932 |
| C33 | C34 | 1.389351 |
| C33 | C35 | 1.386034 |
| C34 | C36 | 1.386737 |
| C34 | H55 | 1.083335 |
| C35 | H56 | 1.082848 |
| C35 | C37 | 1.388524 |
| C36 | C38 | 1.389170 |
| C36 | H57 | 1.082388 |
| C37 | C38 | 1.387532 |
| C37 | H58 | 1.082369 |
| C38 | H59 | 1.082084 |
Solvation input
| CPCM Dielectric | -0.04341050Eh |
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 | -2033.58509001 | Eh |
| Nuclear Repulsion | 4546.54220330 | Eh |
| Electronic Energy | -6580.12729331 | Eh |
| One Electron Energy | -11838.40315130 | Eh |
| Two Electron Energy | 5258.27585799 | Eh |
| Potential Energy | -4059.34922082 | Eh |
| Kinetic Energy | 2025.76413081 | Eh |
| Virial Ratio | 2.00386075 | |
| Dispersion correction | -0.038236698 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.00533 | 55.21902 | 1.21369 |
| y | -11.44386 | 11.34050 | -0.10337 |
| z | 46.58767 | -43.59504 | 2.99263 |
| μ [Debye] | 8.21263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58509001 | Eh |
| Final Single Point Energy | -2033.62332671 | |
| CPCM Dielectric | -0.0434105 | Eh |
| Nuclear Repulsion | 4546.5422033 | Eh |
| Dispersion correction | -0.038236698 | Eh |
Report data
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