GENERAL INFO
| Title: | Acrinathrin_CONF123_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453093 |
| 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 | 1.331775 |
| F2 | C30 | 1.332354 |
| F3 | C30 | 1.332483 |
| F4 | C31 | 1.332209 |
| F5 | C31 | 1.331865 |
| F6 | C31 | 1.333523 |
| O7 | C19 | 1.344758 |
| O7 | C21 | 1.419192 |
| O8 | C19 | 1.204072 |
| O9 | C26 | 1.402734 |
| O9 | C22 | 1.359321 |
| O10 | C22 | 1.202244 |
| O11 | C28 | 1.363910 |
| O11 | C33 | 1.369471 |
| N12 | C24 | 1.148283 |
| C13 | C15 | 1.510547 |
| C13 | C16 | 1.509151 |
| C13 | C17 | 1.508232 |
| C13 | C14 | 1.507306 |
| C14 | C15 | 1.527156 |
| C14 | C18 | 1.463781 |
| C14 | H39 | 1.080961 |
| C15 | C19 | 1.472420 |
| C15 | H40 | 1.083557 |
| C16 | H43 | 1.090234 |
| C16 | H41 | 1.091385 |
| C16 | H42 | 1.091734 |
| C17 | H45 | 1.091693 |
| C17 | H46 | 1.091110 |
| C17 | H44 | 1.086132 |
| C18 | C20 | 1.341126 |
| C18 | H47 | 1.082392 |
| C20 | C22 | 1.459908 |
| C20 | H48 | 1.082121 |
| C21 | C23 | 1.512256 |
| C21 | H49 | 1.095268 |
| C21 | C24 | 1.464860 |
| C23 | C27 | 1.387464 |
| C23 | C25 | 1.389159 |
| C25 | H50 | 1.083703 |
| C25 | C28 | 1.388166 |
| C26 | H51 | 1.096600 |
| C26 | C30 | 1.528698 |
| C26 | C31 | 1.528317 |
| C27 | H52 | 1.082606 |
| C27 | C29 | 1.387277 |
| C28 | C32 | 1.388660 |
| C29 | C32 | 1.385262 |
| C29 | H53 | 1.081912 |
| C32 | H54 | 1.082750 |
| C33 | C34 | 1.389676 |
| C33 | C35 | 1.387292 |
| C34 | C36 | 1.387330 |
| C34 | H55 | 1.083263 |
| C35 | C37 | 1.387733 |
| C35 | H56 | 1.082894 |
| C36 | C38 | 1.388883 |
| C36 | H57 | 1.082467 |
| C37 | H58 | 1.082449 |
| C37 | C38 | 1.387797 |
| C38 | H59 | 1.082008 |
Solvation input
| CPCM Dielectric | -0.03817463Eh |
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 | -2033.59016086 | Eh |
| Nuclear Repulsion | 4137.63084392 | Eh |
| Electronic Energy | -6171.22100478 | Eh |
| One Electron Energy | -11020.95572668 | Eh |
| Two Electron Energy | 4849.73472190 | Eh |
| Potential Energy | -4059.34152706 | Eh |
| Kinetic Energy | 2025.75136620 | Eh |
| Virial Ratio | 2.00386957 | |
| Dispersion correction | -0.031917673 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.35931 | 59.90769 | 0.54838 |
| y | -52.74806 | 51.22499 | -1.52307 |
| z | 32.56666 | -32.02839 | 0.53827 |
| μ [Debye] | 4.33613 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59016086 | Eh |
| Final Single Point Energy | -2033.62207853 | |
| CPCM Dielectric | -0.03817463 | Eh |
| Nuclear Repulsion | 4137.63084392 | Eh |
| Dispersion correction | -0.031917673 | Eh |
Report data
This HTML file
