GENERAL INFO
| Title: | Acrinathrin_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453222 |
| 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 | 1.330594 |
| F2 | C30 | 1.331514 |
| F3 | C30 | 1.332614 |
| F4 | C31 | 1.333765 |
| F5 | C31 | 1.331379 |
| F6 | C31 | 1.331284 |
| O7 | C21 | 1.420495 |
| O7 | C19 | 1.348782 |
| O8 | C19 | 1.203235 |
| O9 | C22 | 1.355105 |
| O9 | C26 | 1.402739 |
| O10 | C22 | 1.202061 |
| O11 | C33 | 1.369853 |
| O11 | C28 | 1.362828 |
| N12 | C24 | 1.148901 |
| C13 | C17 | 1.507228 |
| C13 | C16 | 1.509459 |
| C13 | C14 | 1.487636 |
| C13 | C15 | 1.522064 |
| C14 | H39 | 1.087685 |
| C14 | C15 | 1.515695 |
| C14 | C18 | 1.479139 |
| C15 | H40 | 1.083093 |
| C15 | C19 | 1.469117 |
| C16 | H42 | 1.091767 |
| C16 | H41 | 1.090851 |
| C16 | H43 | 1.091266 |
| C17 | H44 | 1.091752 |
| C17 | H46 | 1.091115 |
| C17 | H45 | 1.087845 |
| C18 | H47 | 1.085343 |
| C18 | C20 | 1.335173 |
| C20 | C22 | 1.460205 |
| C20 | H48 | 1.082225 |
| C21 | C24 | 1.469023 |
| C21 | C23 | 1.506399 |
| C21 | H49 | 1.093249 |
| C23 | C27 | 1.390422 |
| C23 | C25 | 1.386465 |
| C25 | C28 | 1.388884 |
| C25 | H50 | 1.083677 |
| C26 | C30 | 1.529326 |
| C26 | C31 | 1.528661 |
| C26 | H51 | 1.096442 |
| C27 | H52 | 1.083141 |
| C27 | C29 | 1.385243 |
| C28 | C32 | 1.388380 |
| C29 | H53 | 1.081986 |
| C29 | C32 | 1.388027 |
| C32 | H54 | 1.082640 |
| C33 | C34 | 1.389028 |
| C33 | C35 | 1.387032 |
| C34 | C36 | 1.387325 |
| C34 | H55 | 1.082878 |
| C35 | C37 | 1.387762 |
| C35 | H56 | 1.082651 |
| C36 | C38 | 1.388469 |
| C36 | H57 | 1.082146 |
| C37 | C38 | 1.387316 |
| C37 | H58 | 1.082311 |
| C38 | H59 | 1.081988 |
Solvation input
| CPCM Dielectric | -0.03682807Eh |
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 | -2033.58803985 | Eh |
| Nuclear Repulsion | 4241.87665217 | Eh |
| Electronic Energy | -6275.46469202 | Eh |
| One Electron Energy | -11232.59507192 | Eh |
| Two Electron Energy | 4957.13037991 | Eh |
| Potential Energy | -4059.38507855 | Eh |
| Kinetic Energy | 2025.79703870 | Eh |
| Virial Ratio | 2.00384589 | |
| Dispersion correction | -0.031669851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.43859 | 67.16461 | -3.27398 |
| y | -30.27925 | 29.99881 | -0.28044 |
| z | 22.58839 | -22.02606 | 0.56233 |
| μ [Debye] | 8.47368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58803985 | Eh |
| Final Single Point Energy | -2033.6197097 | |
| CPCM Dielectric | -0.03682807 | Eh |
| Nuclear Repulsion | 4241.87665217 | Eh |
| Dispersion correction | -0.031669851 | Eh |
Report data
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