GENERAL INFO
| Title: | Acrinathrin_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453115 |
| 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 | 1.332169 |
| F2 | C30 | 1.331826 |
| F3 | C30 | 1.332374 |
| F4 | C31 | 1.331917 |
| F5 | C31 | 1.331346 |
| F6 | C31 | 1.334048 |
| O7 | C21 | 1.423963 |
| O7 | C19 | 1.343814 |
| O8 | C19 | 1.203675 |
| O9 | C22 | 1.360374 |
| O9 | C26 | 1.403703 |
| O10 | C22 | 1.202532 |
| O11 | C33 | 1.368289 |
| O11 | C28 | 1.363430 |
| N12 | C24 | 1.148349 |
| C13 | C17 | 1.508310 |
| C13 | C14 | 1.508109 |
| C13 | C16 | 1.509395 |
| C13 | C15 | 1.511186 |
| C14 | C18 | 1.462237 |
| C14 | H39 | 1.079920 |
| C14 | C15 | 1.525746 |
| C15 | H40 | 1.083760 |
| C15 | C19 | 1.472721 |
| C16 | H43 | 1.090437 |
| C16 | H42 | 1.091581 |
| C16 | H41 | 1.091483 |
| C17 | H46 | 1.087000 |
| C17 | H45 | 1.091294 |
| C17 | H44 | 1.091498 |
| C18 | C20 | 1.342158 |
| C18 | H47 | 1.081596 |
| C20 | H48 | 1.082211 |
| C20 | C22 | 1.459370 |
| C21 | C24 | 1.464462 |
| C21 | C23 | 1.509969 |
| C21 | H49 | 1.094779 |
| C23 | C25 | 1.385957 |
| C23 | C27 | 1.391037 |
| C25 | C28 | 1.389610 |
| C25 | H50 | 1.083454 |
| C26 | C30 | 1.527785 |
| C26 | H51 | 1.096602 |
| C26 | C31 | 1.529555 |
| C27 | H52 | 1.083232 |
| C27 | C29 | 1.384899 |
| C28 | C32 | 1.386530 |
| C29 | C32 | 1.387380 |
| C29 | H53 | 1.081910 |
| C32 | H54 | 1.082691 |
| C33 | C35 | 1.390047 |
| C33 | C34 | 1.388048 |
| C34 | H55 | 1.082914 |
| C34 | C36 | 1.386906 |
| C35 | H56 | 1.083188 |
| C35 | C37 | 1.387926 |
| C36 | C38 | 1.388234 |
| C36 | H57 | 1.082450 |
| C37 | C38 | 1.388358 |
| C37 | H58 | 1.082414 |
| C38 | H59 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03753550Eh |
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 | -2033.59074619 | Eh |
| Nuclear Repulsion | 4122.50663929 | Eh |
| Electronic Energy | -6156.09738548 | Eh |
| One Electron Energy | -10990.97769290 | Eh |
| Two Electron Energy | 4834.88030743 | Eh |
| Potential Energy | -4059.34609520 | Eh |
| Kinetic Energy | 2025.75534901 | Eh |
| Virial Ratio | 2.00386789 | |
| Dispersion correction | -0.030453879 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -67.59129 | 67.36568 | -0.22561 |
| y | -34.04843 | 34.02760 | -0.02083 |
| z | 31.87333 | -29.78267 | 2.09066 |
| μ [Debye] | 5.34515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59074619 | Eh |
| Final Single Point Energy | -2033.62120007 | |
| CPCM Dielectric | -0.0375355 | Eh |
| Nuclear Repulsion | 4122.50663929 | Eh |
| Dispersion correction | -0.030453879 | Eh |
Report data
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