GENERAL INFO
| Title: | Acrinathrin_CONF407_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453192 |
| 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 | 1.333043 |
| F2 | C30 | 1.332411 |
| F3 | C30 | 1.330977 |
| F4 | C31 | 1.331219 |
| F5 | C31 | 1.331054 |
| F6 | C31 | 1.332516 |
| O7 | C21 | 1.421215 |
| O7 | C19 | 1.343923 |
| O8 | C19 | 1.205219 |
| O9 | C22 | 1.357241 |
| O9 | C26 | 1.404325 |
| O10 | C22 | 1.201821 |
| O11 | C33 | 1.370795 |
| O11 | C28 | 1.360833 |
| N12 | C24 | 1.148747 |
| C13 | C15 | 1.520956 |
| C13 | C16 | 1.511168 |
| C13 | C17 | 1.507872 |
| C13 | C14 | 1.487839 |
| C14 | H39 | 1.085351 |
| C14 | C18 | 1.478133 |
| C14 | C15 | 1.525902 |
| C15 | H40 | 1.083188 |
| C15 | C19 | 1.468827 |
| C16 | H42 | 1.091641 |
| C16 | H43 | 1.091337 |
| C16 | H41 | 1.090808 |
| C17 | H46 | 1.091642 |
| C17 | H44 | 1.086350 |
| C17 | H45 | 1.091303 |
| C18 | H47 | 1.084644 |
| C18 | C20 | 1.337596 |
| C20 | H48 | 1.082102 |
| C20 | C22 | 1.461244 |
| C21 | C24 | 1.470175 |
| C21 | C23 | 1.506526 |
| C21 | H49 | 1.094129 |
| C23 | C27 | 1.390829 |
| C23 | C25 | 1.385260 |
| C25 | H50 | 1.083585 |
| C25 | C28 | 1.390010 |
| C26 | H51 | 1.096728 |
| C26 | C31 | 1.529076 |
| C26 | C30 | 1.530481 |
| C27 | C29 | 1.384535 |
| C27 | H52 | 1.082622 |
| C28 | C32 | 1.388187 |
| C29 | H53 | 1.081982 |
| C29 | C32 | 1.388410 |
| C32 | H54 | 1.082360 |
| C33 | C34 | 1.386348 |
| C33 | C35 | 1.389263 |
| C34 | H55 | 1.082880 |
| C34 | C36 | 1.388314 |
| C35 | C37 | 1.386915 |
| C35 | H56 | 1.083174 |
| C36 | C38 | 1.387540 |
| C36 | H57 | 1.082336 |
| C37 | C38 | 1.389192 |
| C37 | H58 | 1.082398 |
| C38 | H59 | 1.081990 |
Solvation input
| CPCM Dielectric | -0.04171549Eh |
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 | -2033.58880978 | Eh |
| Nuclear Repulsion | 4267.16352387 | Eh |
| Electronic Energy | -6300.75233365 | Eh |
| One Electron Energy | -11282.87528543 | Eh |
| Two Electron Energy | 4982.12295178 | Eh |
| Potential Energy | -4059.36099959 | Eh |
| Kinetic Energy | 2025.77218981 | Eh |
| Virial Ratio | 2.00385859 | |
| Dispersion correction | -0.031490421 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -68.73781 | 66.37351 | -2.36430 |
| y | -24.48099 | 24.15108 | -0.32991 |
| z | -17.66268 | 15.14621 | -2.51647 |
| μ [Debye] | 8.81655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58880978 | Eh |
| Final Single Point Energy | -2033.6203002 | |
| CPCM Dielectric | -0.04171549 | Eh |
| Nuclear Repulsion | 4267.16352387 | Eh |
| Dispersion correction | -0.031490421 | Eh |
Report data
This HTML file
