GENERAL INFO
| Title: | Acrinathrin_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453186 |
| 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 | 1.333350 |
| F2 | C30 | 1.331225 |
| F3 | C30 | 1.331999 |
| F4 | C31 | 1.332977 |
| F5 | C31 | 1.331261 |
| F6 | C31 | 1.331412 |
| O7 | C19 | 1.341167 |
| O7 | C21 | 1.419384 |
| O8 | C19 | 1.204493 |
| O9 | C22 | 1.359375 |
| O9 | C26 | 1.403197 |
| O10 | C22 | 1.202608 |
| O11 | C28 | 1.362921 |
| O11 | C33 | 1.369445 |
| N12 | C24 | 1.149151 |
| C13 | C14 | 1.508007 |
| C13 | C17 | 1.508064 |
| C13 | C15 | 1.510171 |
| C13 | C16 | 1.509477 |
| C14 | H39 | 1.080244 |
| C14 | C18 | 1.461013 |
| C14 | C15 | 1.528773 |
| C15 | C19 | 1.472631 |
| C15 | H40 | 1.083475 |
| C16 | H43 | 1.091525 |
| C16 | H42 | 1.090459 |
| C16 | H41 | 1.091565 |
| C17 | H45 | 1.086329 |
| C17 | H46 | 1.091373 |
| C17 | H44 | 1.091269 |
| C18 | C20 | 1.341109 |
| C18 | H47 | 1.081366 |
| C20 | H48 | 1.081707 |
| C20 | C22 | 1.458967 |
| C21 | H49 | 1.092681 |
| C21 | C24 | 1.468056 |
| C21 | C23 | 1.511626 |
| C23 | C27 | 1.389087 |
| C23 | C25 | 1.390970 |
| C25 | C28 | 1.387310 |
| C25 | H50 | 1.081817 |
| C26 | H51 | 1.096424 |
| C26 | C31 | 1.529680 |
| C26 | C30 | 1.528933 |
| C27 | C29 | 1.387147 |
| C27 | H52 | 1.082662 |
| C28 | C32 | 1.389090 |
| C29 | C32 | 1.384054 |
| C29 | H53 | 1.081926 |
| C32 | H54 | 1.082702 |
| C33 | C34 | 1.387427 |
| C33 | C35 | 1.390331 |
| C34 | C36 | 1.387513 |
| C34 | H55 | 1.082993 |
| C35 | H56 | 1.082914 |
| C35 | C37 | 1.387431 |
| C36 | C38 | 1.387654 |
| C36 | H57 | 1.082464 |
| C37 | H58 | 1.082682 |
| C37 | C38 | 1.388748 |
| C38 | H59 | 1.081828 |
Solvation input
| CPCM Dielectric | -0.03929512Eh |
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 | -2033.58648306 | Eh |
| Nuclear Repulsion | 4376.50757246 | Eh |
| Electronic Energy | -6410.09405552 | Eh |
| One Electron Energy | -11499.51279526 | Eh |
| Two Electron Energy | 5089.41873973 | Eh |
| Potential Energy | -4059.35495975 | Eh |
| Kinetic Energy | 2025.76847668 | Eh |
| Virial Ratio | 2.00385928 | |
| Dispersion correction | -0.034341814 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.37716 | 61.61998 | -0.75718 |
| y | -0.20268 | 1.17547 | 0.97279 |
| z | -0.81700 | -1.31751 | -2.13451 |
| μ [Debye] | 6.26530 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58648306 | Eh |
| Final Single Point Energy | -2033.62082488 | |
| CPCM Dielectric | -0.03929512 | Eh |
| Nuclear Repulsion | 4376.50757246 | Eh |
| Dispersion correction | -0.034341814 | Eh |
Report data
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