GENERAL INFO
| Title: | Acrinathrin_CONF245_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453150 |
| 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 | 1.334457 |
| F2 | C30 | 1.330846 |
| F3 | C30 | 1.331669 |
| F4 | C31 | 1.332263 |
| F5 | C31 | 1.330795 |
| F6 | C31 | 1.331854 |
| O7 | C21 | 1.416123 |
| O7 | C19 | 1.347719 |
| O8 | C19 | 1.201856 |
| O9 | C22 | 1.359212 |
| O9 | C26 | 1.403400 |
| O10 | C22 | 1.202101 |
| O11 | C28 | 1.364353 |
| O11 | C33 | 1.368842 |
| N12 | C24 | 1.148181 |
| C13 | C17 | 1.509385 |
| C13 | C15 | 1.503720 |
| C13 | C16 | 1.511942 |
| C13 | C14 | 1.500926 |
| C14 | C18 | 1.467633 |
| C14 | H39 | 1.081479 |
| C14 | C15 | 1.539432 |
| C15 | C19 | 1.472695 |
| C15 | H40 | 1.083627 |
| C16 | H42 | 1.091280 |
| C16 | H43 | 1.090878 |
| C16 | H41 | 1.091180 |
| C17 | H46 | 1.085654 |
| C17 | H45 | 1.091229 |
| C17 | H44 | 1.090979 |
| C18 | C20 | 1.340130 |
| C18 | H47 | 1.083362 |
| C20 | H48 | 1.081963 |
| C20 | C22 | 1.461084 |
| C21 | C23 | 1.517032 |
| C21 | C24 | 1.467431 |
| C21 | H49 | 1.093401 |
| C23 | C27 | 1.392261 |
| C23 | C25 | 1.386406 |
| C25 | H50 | 1.083581 |
| C25 | C28 | 1.390068 |
| C26 | H51 | 1.096434 |
| C26 | C31 | 1.530368 |
| C26 | C30 | 1.529549 |
| C27 | H52 | 1.082614 |
| C27 | C29 | 1.385391 |
| C28 | C32 | 1.385417 |
| C29 | H53 | 1.081234 |
| C29 | C32 | 1.386289 |
| C32 | H54 | 1.082559 |
| C33 | C35 | 1.388071 |
| C33 | C34 | 1.389893 |
| C34 | C36 | 1.387703 |
| C34 | H55 | 1.082824 |
| C35 | C37 | 1.387311 |
| C35 | H56 | 1.083003 |
| C36 | H57 | 1.082477 |
| C36 | C38 | 1.388178 |
| C37 | C38 | 1.388223 |
| C37 | H58 | 1.082429 |
| C38 | H59 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03990952Eh |
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 | -2033.58706322 | Eh |
| Nuclear Repulsion | 4337.27839786 | Eh |
| Electronic Energy | -6370.86546108 | Eh |
| One Electron Energy | -11421.22149211 | Eh |
| Two Electron Energy | 5050.35603103 | Eh |
| Potential Energy | -4059.33917616 | Eh |
| Kinetic Energy | 2025.75211294 | Eh |
| Virial Ratio | 2.00386767 | |
| Dispersion correction | -0.033513706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -62.88625 | 63.31361 | 0.42736 |
| y | -10.21295 | 11.58836 | 1.37541 |
| z | 14.28573 | -15.12083 | -0.83510 |
| μ [Debye] | 4.23175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58706322 | Eh |
| Final Single Point Energy | -2033.62057692 | |
| CPCM Dielectric | -0.03990952 | Eh |
| Nuclear Repulsion | 4337.27839786 | Eh |
| Dispersion correction | -0.033513706 | Eh |
Report data
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