GENERAL INFO
| Title: | Acrinathrin_CONF112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453049 |
| 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 | 1.328796 |
| F2 | C30 | 1.331372 |
| F3 | C30 | 1.331171 |
| F4 | C31 | 1.332001 |
| F5 | C31 | 1.332776 |
| F6 | C31 | 1.330800 |
| O7 | C21 | 1.420053 |
| O7 | C19 | 1.349293 |
| O8 | C19 | 1.199814 |
| O9 | C22 | 1.354652 |
| O9 | C26 | 1.404126 |
| O10 | C22 | 1.198586 |
| O11 | C33 | 1.368068 |
| O11 | C28 | 1.357917 |
| N12 | C24 | 1.148786 |
| C13 | C15 | 1.517895 |
| C13 | C16 | 1.510511 |
| C13 | C17 | 1.508743 |
| C13 | C14 | 1.491150 |
| C14 | C15 | 1.514489 |
| C14 | C18 | 1.480609 |
| C14 | H39 | 1.086862 |
| C15 | C19 | 1.473282 |
| C15 | H40 | 1.082732 |
| C16 | H43 | 1.091037 |
| C16 | H42 | 1.091360 |
| C16 | H41 | 1.090596 |
| C17 | H44 | 1.091835 |
| C17 | H46 | 1.090980 |
| C17 | H45 | 1.087034 |
| C18 | H47 | 1.084967 |
| C18 | C20 | 1.333142 |
| C20 | C22 | 1.466793 |
| C20 | H48 | 1.081636 |
| C21 | H49 | 1.093631 |
| C21 | C24 | 1.469524 |
| C21 | C23 | 1.505914 |
| C23 | C27 | 1.387982 |
| C23 | C25 | 1.388205 |
| C25 | C28 | 1.389883 |
| C25 | H50 | 1.083246 |
| C26 | C31 | 1.533519 |
| C26 | H51 | 1.096886 |
| C26 | C30 | 1.531217 |
| C27 | H52 | 1.082238 |
| C27 | C29 | 1.385340 |
| C28 | C32 | 1.388516 |
| C29 | H53 | 1.081595 |
| C29 | C32 | 1.384655 |
| C32 | H54 | 1.081894 |
| C33 | C35 | 1.389234 |
| C33 | C34 | 1.385767 |
| C34 | C36 | 1.387214 |
| C34 | H55 | 1.082005 |
| C35 | C37 | 1.385809 |
| C35 | H56 | 1.082625 |
| C36 | H57 | 1.081857 |
| C36 | C38 | 1.386411 |
| C37 | H58 | 1.081926 |
| C37 | C38 | 1.387864 |
| C38 | H59 | 1.081447 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56198624 | Eh |
| Nuclear Repulsion | 4315.95749986 | Eh |
| Electronic Energy | -6349.51948610 | Eh |
| One Electron Energy | -11379.75423794 | Eh |
| Two Electron Energy | 5030.23475184 | Eh |
| Potential Energy | -4059.39652717 | Eh |
| Kinetic Energy | 2025.83454092 | Eh |
| Virial Ratio | 2.00381445 | |
| Dispersion correction | -0.032058360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -65.25968 | 62.95315 | -2.30653 |
| y | -21.83108 | 21.69650 | -0.13458 |
| z | 43.26838 | -41.52451 | 1.74387 |
| μ [Debye] | 7.35774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56198624 | Eh |
| Final Single Point Energy | -2033.5940446 | |
| Nuclear Repulsion | 4315.95749986 | Eh |
| Dispersion correction | -0.032058360 | Eh |
Report data
This HTML file
