GENERAL INFO
| Title: | Acrinathrin_CONF150_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453057 |
| 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 | 1.337130 |
| F2 | C30 | 1.329270 |
| F3 | C30 | 1.328718 |
| F4 | C31 | 1.332107 |
| F5 | C31 | 1.328465 |
| F6 | C31 | 1.331788 |
| O7 | C19 | 1.347943 |
| O7 | C21 | 1.420586 |
| O8 | C19 | 1.197648 |
| O9 | C26 | 1.400756 |
| O9 | C22 | 1.361399 |
| O10 | C22 | 1.199112 |
| O11 | C28 | 1.358076 |
| O11 | C33 | 1.367917 |
| N12 | C24 | 1.148578 |
| C13 | C17 | 1.509884 |
| C13 | C15 | 1.501742 |
| C13 | C16 | 1.512797 |
| C13 | C14 | 1.502309 |
| C14 | H39 | 1.080890 |
| C14 | C18 | 1.466534 |
| C14 | C15 | 1.536884 |
| C15 | C19 | 1.478768 |
| C15 | H40 | 1.083684 |
| C16 | H43 | 1.090885 |
| C16 | H41 | 1.090524 |
| C16 | H42 | 1.090895 |
| C17 | H46 | 1.090521 |
| C17 | H45 | 1.084693 |
| C17 | H44 | 1.091126 |
| C18 | H47 | 1.082862 |
| C18 | C20 | 1.338645 |
| C20 | C22 | 1.463452 |
| C20 | H48 | 1.081431 |
| C21 | C23 | 1.514868 |
| C21 | H49 | 1.093490 |
| C21 | C24 | 1.467222 |
| C23 | C27 | 1.390345 |
| C23 | C25 | 1.385100 |
| C25 | H50 | 1.082642 |
| C25 | C28 | 1.389819 |
| C26 | C31 | 1.530102 |
| C26 | H51 | 1.096691 |
| C26 | C30 | 1.529062 |
| C27 | H52 | 1.082674 |
| C27 | C29 | 1.385318 |
| C28 | C32 | 1.387682 |
| C29 | C32 | 1.384736 |
| C29 | H53 | 1.081012 |
| C32 | H54 | 1.081893 |
| C33 | C35 | 1.389457 |
| C33 | C34 | 1.386711 |
| C34 | H55 | 1.082009 |
| C34 | C36 | 1.386201 |
| C35 | C37 | 1.386128 |
| C35 | H56 | 1.082568 |
| C36 | H57 | 1.081928 |
| C36 | C38 | 1.386506 |
| C37 | H58 | 1.081816 |
| C37 | C38 | 1.387151 |
| C38 | H59 | 1.081428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56155322 | Eh |
| Nuclear Repulsion | 4382.98864558 | Eh |
| Electronic Energy | -6416.55019879 | Eh |
| One Electron Energy | -11512.36031126 | Eh |
| Two Electron Energy | 5095.81011247 | Eh |
| Potential Energy | -4059.40117876 | Eh |
| Kinetic Energy | 2025.83962554 | Eh |
| Virial Ratio | 2.00381172 | |
| Dispersion correction | -0.033743787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -60.73750 | 60.86092 | 0.12342 |
| y | -8.63322 | 9.65984 | 1.02662 |
| z | 32.52989 | -32.20985 | 0.32004 |
| μ [Debye] | 2.75127 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56155322 | Eh |
| Final Single Point Energy | -2033.595297 | |
| Nuclear Repulsion | 4382.98864558 | Eh |
| Dispersion correction | -0.033743787 | Eh |
Report data
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