GENERAL INFO
| Title: | Acrinathrin_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453078 |
| 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 | 1.332365 |
| F2 | C30 | 1.332416 |
| F3 | C30 | 1.330928 |
| F4 | C31 | 1.330472 |
| F5 | C31 | 1.332861 |
| F6 | C31 | 1.332079 |
| O7 | C19 | 1.348702 |
| O7 | C21 | 1.413967 |
| O8 | C19 | 1.202017 |
| O9 | C22 | 1.360018 |
| O9 | C26 | 1.402133 |
| O10 | C22 | 1.202496 |
| O11 | C33 | 1.366959 |
| O11 | C28 | 1.363794 |
| N12 | C24 | 1.148463 |
| C13 | C14 | 1.512113 |
| C13 | C15 | 1.496809 |
| C13 | C16 | 1.510780 |
| C13 | C17 | 1.509823 |
| C14 | C18 | 1.460476 |
| C14 | H39 | 1.080499 |
| C14 | C15 | 1.540489 |
| C15 | H40 | 1.084061 |
| C15 | C19 | 1.473949 |
| C16 | H41 | 1.091079 |
| C16 | H43 | 1.090491 |
| C16 | H42 | 1.091643 |
| C17 | H45 | 1.085049 |
| C17 | H46 | 1.090852 |
| C17 | H44 | 1.090911 |
| C18 | C20 | 1.341370 |
| C18 | H47 | 1.083645 |
| C20 | H48 | 1.081325 |
| C20 | C22 | 1.459835 |
| C21 | C23 | 1.518207 |
| C21 | C24 | 1.468541 |
| C21 | H49 | 1.094095 |
| C23 | C27 | 1.387902 |
| C23 | C25 | 1.389696 |
| C25 | H50 | 1.083019 |
| C25 | C28 | 1.386244 |
| C26 | H51 | 1.096450 |
| C26 | C30 | 1.532274 |
| C26 | C31 | 1.530299 |
| C27 | C29 | 1.388126 |
| C27 | H52 | 1.082512 |
| C28 | C32 | 1.389155 |
| C29 | C32 | 1.384337 |
| C29 | H53 | 1.081921 |
| C32 | H54 | 1.082555 |
| C33 | C34 | 1.388103 |
| C33 | C35 | 1.390081 |
| C34 | H55 | 1.082760 |
| C34 | C36 | 1.386527 |
| C35 | C37 | 1.388108 |
| C35 | H56 | 1.082648 |
| C36 | H57 | 1.082156 |
| C36 | C38 | 1.388021 |
| C37 | C38 | 1.387792 |
| C37 | H58 | 1.082475 |
| C38 | H59 | 1.081876 |
Solvation input
| CPCM Dielectric | -0.03911532Eh |
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 | -2033.58622140 | Eh |
| Nuclear Repulsion | 4533.48316278 | Eh |
| Electronic Energy | -6567.06938417 | Eh |
| One Electron Energy | -11813.87403001 | Eh |
| Two Electron Energy | 5246.80464583 | Eh |
| Potential Energy | -4059.34529613 | Eh |
| Kinetic Energy | 2025.75907473 | Eh |
| Virial Ratio | 2.00386381 | |
| Dispersion correction | -0.037123597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.23319 | 51.78533 | 0.55214 |
| y | 5.71298 | -5.38024 | 0.33274 |
| z | 14.42855 | -14.70487 | -0.27632 |
| μ [Debye] | 1.78275 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5862214 | Eh |
| Final Single Point Energy | -2033.623345 | |
| CPCM Dielectric | -0.03911532 | Eh |
| Nuclear Repulsion | 4533.48316278 | Eh |
| Dispersion correction | -0.037123597 | Eh |
Report data
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