GENERAL INFO
| Title: | Acrinathrin_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453215 |
| 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 | 1.334053 |
| F2 | C30 | 1.331499 |
| F3 | C30 | 1.330557 |
| F4 | C31 | 1.331684 |
| F5 | C31 | 1.331809 |
| F6 | C31 | 1.332408 |
| O7 | C19 | 1.345993 |
| O7 | C21 | 1.424010 |
| O8 | C19 | 1.202905 |
| O9 | C22 | 1.359470 |
| O9 | C26 | 1.403124 |
| O10 | C22 | 1.200791 |
| O11 | C28 | 1.364667 |
| O11 | C33 | 1.370630 |
| N12 | C24 | 1.148255 |
| C13 | C14 | 1.492098 |
| C13 | C17 | 1.508242 |
| C13 | C16 | 1.507817 |
| C13 | C15 | 1.526172 |
| C14 | C15 | 1.507975 |
| C14 | H39 | 1.088081 |
| C14 | C18 | 1.481365 |
| C15 | H40 | 1.084019 |
| C15 | C19 | 1.472288 |
| C16 | H41 | 1.091905 |
| C16 | H42 | 1.091509 |
| C16 | H43 | 1.090554 |
| C17 | H44 | 1.089030 |
| C17 | H46 | 1.091754 |
| C17 | H45 | 1.091572 |
| C18 | H47 | 1.085745 |
| C18 | C20 | 1.334349 |
| C20 | C22 | 1.461194 |
| C20 | H48 | 1.082673 |
| C21 | C23 | 1.510330 |
| C21 | H49 | 1.094271 |
| C21 | C24 | 1.464248 |
| C23 | C27 | 1.389074 |
| C23 | C25 | 1.385367 |
| C25 | C28 | 1.387278 |
| C25 | H50 | 1.082971 |
| C26 | C31 | 1.529039 |
| C26 | H51 | 1.096636 |
| C26 | C30 | 1.529502 |
| C27 | C29 | 1.386617 |
| C27 | H52 | 1.083279 |
| C28 | C32 | 1.387571 |
| C29 | C32 | 1.387421 |
| C29 | H53 | 1.081962 |
| C32 | H54 | 1.082708 |
| C33 | C34 | 1.387164 |
| C33 | C35 | 1.390709 |
| C34 | C36 | 1.388055 |
| C34 | H55 | 1.082965 |
| C35 | C37 | 1.386994 |
| C35 | H56 | 1.082620 |
| C36 | C38 | 1.387555 |
| C36 | H57 | 1.082296 |
| C37 | H58 | 1.082602 |
| C37 | C38 | 1.388561 |
| C38 | H59 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.03841275Eh |
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 | -2033.58442115 | Eh |
| Nuclear Repulsion | 4610.93927177 | Eh |
| Electronic Energy | -6644.52369292 | Eh |
| One Electron Energy | -11969.35019604 | Eh |
| Two Electron Energy | 5324.82650312 | Eh |
| Potential Energy | -4059.35797602 | Eh |
| Kinetic Energy | 2025.77355487 | Eh |
| Virial Ratio | 2.00385575 | |
| Dispersion correction | -0.036621579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.14235 | 50.63753 | -0.50482 |
| y | 0.34098 | 0.95793 | 1.29891 |
| z | 30.10919 | -27.54614 | 2.56305 |
| μ [Debye] | 7.41545 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58442115 | Eh |
| Final Single Point Energy | -2033.62104273 | |
| CPCM Dielectric | -0.03841275 | Eh |
| Nuclear Repulsion | 4610.93927177 | Eh |
| Dispersion correction | -0.036621579 | Eh |
Report data
This HTML file
