GENERAL INFO
| Title: | Acrinathrin_CONF206_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453135 |
| 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 | 1.334698 |
| F2 | C30 | 1.331169 |
| F3 | C30 | 1.331470 |
| F4 | C31 | 1.331761 |
| F5 | C31 | 1.332410 |
| F6 | C31 | 1.330629 |
| O7 | C19 | 1.345559 |
| O7 | C21 | 1.423705 |
| O8 | C19 | 1.204070 |
| O9 | C22 | 1.357875 |
| O9 | C26 | 1.402799 |
| O10 | C22 | 1.201204 |
| O11 | C28 | 1.364427 |
| O11 | C33 | 1.368491 |
| N12 | C24 | 1.148115 |
| C13 | C17 | 1.507930 |
| C13 | C16 | 1.508540 |
| C13 | C15 | 1.527486 |
| C13 | C14 | 1.489229 |
| C14 | C15 | 1.511045 |
| C14 | H39 | 1.087936 |
| C14 | C18 | 1.480040 |
| C15 | C19 | 1.470232 |
| C15 | H40 | 1.083562 |
| C16 | H43 | 1.091697 |
| C16 | H42 | 1.091871 |
| C16 | H41 | 1.090834 |
| C17 | H45 | 1.088310 |
| C17 | H44 | 1.091717 |
| C17 | H46 | 1.091627 |
| C18 | C20 | 1.335015 |
| C18 | H47 | 1.085734 |
| C20 | C22 | 1.460736 |
| C20 | H48 | 1.082379 |
| C21 | C23 | 1.510186 |
| C21 | C24 | 1.464385 |
| C21 | H49 | 1.093851 |
| C23 | C25 | 1.385625 |
| C23 | C27 | 1.390391 |
| C25 | H50 | 1.083461 |
| C25 | C28 | 1.388646 |
| C26 | C30 | 1.528497 |
| C26 | H51 | 1.096629 |
| C26 | C31 | 1.527638 |
| C27 | C29 | 1.385451 |
| C27 | H52 | 1.083332 |
| C28 | C32 | 1.386670 |
| C29 | C32 | 1.387850 |
| C29 | H53 | 1.081933 |
| C32 | H54 | 1.082686 |
| C33 | C34 | 1.388300 |
| C33 | C35 | 1.390519 |
| C34 | H55 | 1.083091 |
| C34 | C36 | 1.387139 |
| C35 | C37 | 1.387814 |
| C35 | H56 | 1.082978 |
| C36 | H57 | 1.082555 |
| C36 | C38 | 1.388312 |
| C37 | H58 | 1.082624 |
| C37 | C38 | 1.388273 |
| C38 | H59 | 1.082020 |
Solvation input
| CPCM Dielectric | -0.03851799Eh |
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 | -2033.58694258 | Eh |
| Nuclear Repulsion | 4498.32946373 | Eh |
| Electronic Energy | -6531.91640632 | Eh |
| One Electron Energy | -11743.90461510 | Eh |
| Two Electron Energy | 5211.98820879 | Eh |
| Potential Energy | -4059.36180961 | Eh |
| Kinetic Energy | 2025.77486703 | Eh |
| Virial Ratio | 2.00385634 | |
| Dispersion correction | -0.034177820 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -54.68278 | 53.86708 | -0.81570 |
| y | -7.32304 | 8.33750 | 1.01447 |
| z | 37.29653 | -34.46220 | 2.83433 |
| μ [Debye] | 7.92779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58694258 | Eh |
| Final Single Point Energy | -2033.6211204 | |
| CPCM Dielectric | -0.03851799 | Eh |
| Nuclear Repulsion | 4498.32946373 | Eh |
| Dispersion correction | -0.034177820 | Eh |
Report data
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