GENERAL INFO
| Title: | Acrinathrin_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453080 |
| 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 | 1.331022 |
| F2 | C30 | 1.331191 |
| F3 | C30 | 1.333005 |
| F4 | C31 | 1.333841 |
| F5 | C31 | 1.332180 |
| F6 | C31 | 1.331074 |
| O7 | C19 | 1.348423 |
| O7 | C21 | 1.417750 |
| O8 | C19 | 1.203531 |
| O9 | C22 | 1.356285 |
| O9 | C26 | 1.403942 |
| O10 | C22 | 1.201746 |
| O11 | C33 | 1.373598 |
| O11 | C28 | 1.360941 |
| N12 | C24 | 1.148856 |
| C13 | C17 | 1.507598 |
| C13 | C16 | 1.508878 |
| C13 | C15 | 1.523290 |
| C13 | C14 | 1.489042 |
| C14 | H39 | 1.088047 |
| C14 | C15 | 1.512140 |
| C14 | C18 | 1.479410 |
| C15 | H40 | 1.083245 |
| C15 | C19 | 1.470086 |
| C16 | H43 | 1.091442 |
| C16 | H41 | 1.090769 |
| C16 | H42 | 1.091771 |
| C17 | H45 | 1.088012 |
| C17 | H44 | 1.091606 |
| C17 | H46 | 1.091379 |
| C18 | H47 | 1.085687 |
| C18 | C20 | 1.335360 |
| C20 | C22 | 1.461590 |
| C20 | H48 | 1.082306 |
| C21 | C24 | 1.469633 |
| C21 | C23 | 1.508185 |
| C21 | H49 | 1.093372 |
| C23 | C25 | 1.385113 |
| C23 | C27 | 1.391426 |
| C25 | H50 | 1.083637 |
| C25 | C28 | 1.390927 |
| C26 | H51 | 1.096648 |
| C26 | C31 | 1.529325 |
| C26 | C30 | 1.529369 |
| C27 | H52 | 1.082687 |
| C27 | C29 | 1.384320 |
| C28 | C32 | 1.388044 |
| C29 | C32 | 1.388829 |
| C29 | H53 | 1.082019 |
| C32 | H54 | 1.082384 |
| C33 | C35 | 1.388797 |
| C33 | C34 | 1.385445 |
| C34 | C36 | 1.388662 |
| C34 | H55 | 1.082801 |
| C35 | H56 | 1.083281 |
| C35 | C37 | 1.386926 |
| C36 | H57 | 1.082290 |
| C36 | C38 | 1.387528 |
| C37 | C38 | 1.389319 |
| C37 | H58 | 1.082403 |
| C38 | H59 | 1.082120 |
Solvation input
| CPCM Dielectric | -0.03738433Eh |
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 | -2033.58820714 | Eh |
| Nuclear Repulsion | 4243.13166759 | Eh |
| Electronic Energy | -6276.71987473 | Eh |
| One Electron Energy | -11235.28018419 | Eh |
| Two Electron Energy | 4958.56030946 | Eh |
| Potential Energy | -4059.35983582 | Eh |
| Kinetic Energy | 2025.77162868 | Eh |
| Virial Ratio | 2.00385857 | |
| Dispersion correction | -0.031769954 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.62890 | 66.76707 | -3.86183 |
| y | -33.40549 | 32.92490 | -0.48059 |
| z | 30.21529 | -29.14102 | 1.07427 |
| μ [Debye] | 10.26167 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58820714 | Eh |
| Final Single Point Energy | -2033.61997709 | |
| CPCM Dielectric | -0.03738433 | Eh |
| Nuclear Repulsion | 4243.13166759 | Eh |
| Dispersion correction | -0.031769954 | Eh |
Report data
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