GENERAL INFO
| Title: | Acrinathrin_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453096 |
| 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 | 1.331892 |
| F2 | C30 | 1.332251 |
| F3 | C30 | 1.331535 |
| F4 | C31 | 1.330633 |
| F5 | C31 | 1.333324 |
| F6 | C31 | 1.330730 |
| O7 | C19 | 1.343842 |
| O7 | C21 | 1.428451 |
| O8 | C19 | 1.204731 |
| O9 | C22 | 1.360133 |
| O9 | C26 | 1.403609 |
| O10 | C22 | 1.202366 |
| O11 | C33 | 1.369615 |
| O11 | C28 | 1.364220 |
| N12 | C24 | 1.148019 |
| C13 | C14 | 1.508287 |
| C13 | C17 | 1.509178 |
| C13 | C16 | 1.509439 |
| C13 | C15 | 1.511185 |
| C14 | C18 | 1.463047 |
| C14 | H39 | 1.080951 |
| C14 | C15 | 1.528830 |
| C15 | C19 | 1.473137 |
| C15 | H40 | 1.083325 |
| C16 | H43 | 1.090204 |
| C16 | H42 | 1.091609 |
| C16 | H41 | 1.091470 |
| C17 | H46 | 1.091166 |
| C17 | H44 | 1.085580 |
| C17 | H45 | 1.091326 |
| C18 | H47 | 1.082237 |
| C18 | C20 | 1.341424 |
| C20 | H48 | 1.082084 |
| C20 | C22 | 1.460637 |
| C21 | C24 | 1.463673 |
| C21 | H49 | 1.094230 |
| C21 | C23 | 1.508681 |
| C23 | C25 | 1.386594 |
| C23 | C27 | 1.390910 |
| C25 | H50 | 1.082746 |
| C25 | C28 | 1.388910 |
| C26 | C30 | 1.528995 |
| C26 | H51 | 1.096563 |
| C26 | C31 | 1.530677 |
| C27 | H52 | 1.083158 |
| C27 | C29 | 1.385005 |
| C28 | C32 | 1.385987 |
| C29 | H53 | 1.081818 |
| C29 | C32 | 1.387272 |
| C32 | H54 | 1.082714 |
| C33 | C34 | 1.387423 |
| C33 | C35 | 1.390390 |
| C34 | H55 | 1.082804 |
| C34 | C36 | 1.387440 |
| C35 | H56 | 1.082981 |
| C35 | C37 | 1.387271 |
| C36 | C38 | 1.388085 |
| C36 | H57 | 1.082315 |
| C37 | H58 | 1.082668 |
| C37 | C38 | 1.388592 |
| C38 | H59 | 1.081925 |
Solvation input
| CPCM Dielectric | -0.03665094Eh |
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 | -2033.59023191 | Eh |
| Nuclear Repulsion | 4141.82574026 | Eh |
| Electronic Energy | -6175.41597217 | Eh |
| One Electron Energy | -11029.53113681 | Eh |
| Two Electron Energy | 4854.11516463 | Eh |
| Potential Energy | -4059.34542287 | Eh |
| Kinetic Energy | 2025.75519096 | Eh |
| Virial Ratio | 2.00386771 | |
| Dispersion correction | -0.031459458 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.15904 | 64.93081 | -0.22823 |
| y | -38.07541 | 37.77133 | -0.30408 |
| z | 32.12922 | -30.27804 | 1.85118 |
| μ [Debye] | 4.80353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.59023191 | Eh |
| Final Single Point Energy | -2033.62169137 | |
| CPCM Dielectric | -0.03665094 | Eh |
| Nuclear Repulsion | 4141.82574026 | Eh |
| Dispersion correction | -0.031459458 | Eh |
Report data
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