GENERAL INFO
| Title: | Acrinathrin_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453183 |
| 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 | 1.331234 |
| F2 | C30 | 1.331643 |
| F3 | C30 | 1.333765 |
| F4 | C31 | 1.331210 |
| F5 | C31 | 1.331734 |
| F6 | C31 | 1.333363 |
| O7 | C19 | 1.348997 |
| O7 | C21 | 1.410708 |
| O8 | C19 | 1.202920 |
| O9 | C22 | 1.360169 |
| O9 | C26 | 1.403227 |
| O10 | C22 | 1.202567 |
| O11 | C28 | 1.369765 |
| O11 | C33 | 1.366804 |
| N12 | C24 | 1.148595 |
| C13 | C17 | 1.508111 |
| C13 | C15 | 1.510478 |
| C13 | C16 | 1.509260 |
| C13 | C14 | 1.507571 |
| C14 | H39 | 1.080070 |
| C14 | C18 | 1.461825 |
| C14 | C15 | 1.527830 |
| C15 | H40 | 1.083350 |
| C15 | C19 | 1.470650 |
| C16 | H41 | 1.091362 |
| C16 | H43 | 1.090427 |
| C16 | H42 | 1.091426 |
| C17 | H45 | 1.086181 |
| C17 | H44 | 1.091252 |
| C17 | H46 | 1.091258 |
| C18 | C20 | 1.341442 |
| C18 | H47 | 1.082290 |
| C20 | C22 | 1.459185 |
| C20 | H48 | 1.081621 |
| C21 | C24 | 1.469689 |
| C21 | H49 | 1.094095 |
| C21 | C23 | 1.517838 |
| C23 | C25 | 1.386714 |
| C23 | C27 | 1.390871 |
| C25 | C28 | 1.388463 |
| C25 | H50 | 1.082740 |
| C26 | H51 | 1.096174 |
| C26 | C31 | 1.528320 |
| C26 | C30 | 1.528752 |
| C27 | C29 | 1.384928 |
| C27 | H52 | 1.083077 |
| C28 | C32 | 1.382981 |
| C29 | C32 | 1.387109 |
| C29 | H53 | 1.081434 |
| C32 | H54 | 1.082224 |
| C33 | C34 | 1.389682 |
| C33 | C35 | 1.389761 |
| C34 | C36 | 1.386020 |
| C34 | H55 | 1.082897 |
| C35 | C37 | 1.388156 |
| C35 | H56 | 1.082451 |
| C36 | H57 | 1.082056 |
| C36 | C38 | 1.388862 |
| C37 | H58 | 1.082397 |
| C37 | C38 | 1.387185 |
| C38 | H59 | 1.081441 |
Solvation input
| CPCM Dielectric | -0.03885718Eh |
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 | -2033.58837826 | Eh |
| Nuclear Repulsion | 4401.55859337 | Eh |
| Electronic Energy | -6435.14697163 | Eh |
| One Electron Energy | -11549.74328439 | Eh |
| Two Electron Energy | 5114.59631276 | Eh |
| Potential Energy | -4059.35838287 | Eh |
| Kinetic Energy | 2025.77000460 | Eh |
| Virial Ratio | 2.00385946 | |
| Dispersion correction | -0.034965867 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.68972 | 60.14101 | -0.54871 |
| y | -1.17061 | 1.49937 | 0.32876 |
| z | -0.58398 | -0.67314 | -1.25712 |
| μ [Debye] | 3.58521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.58837826 | Eh |
| Final Single Point Energy | -2033.62334413 | |
| CPCM Dielectric | -0.03885718 | Eh |
| Nuclear Repulsion | 4401.55859337 | Eh |
| Dispersion correction | -0.034965867 | Eh |
Report data
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