GENERAL INFO
| Title: | Acrinathrin_CONF215_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453064 |
| 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 | 1.333352 |
| F2 | C30 | 1.332377 |
| F3 | C30 | 1.327622 |
| F4 | C31 | 1.328523 |
| F5 | C31 | 1.331219 |
| F6 | C31 | 1.333953 |
| O7 | C21 | 1.417962 |
| O7 | C19 | 1.346951 |
| O8 | C19 | 1.200480 |
| O9 | C22 | 1.359651 |
| O9 | C26 | 1.401059 |
| O10 | C22 | 1.199573 |
| O11 | C28 | 1.359044 |
| O11 | C33 | 1.368720 |
| N12 | C24 | 1.148334 |
| C13 | C17 | 1.509482 |
| C13 | C15 | 1.511006 |
| C13 | C14 | 1.506190 |
| C13 | C16 | 1.510610 |
| C14 | C18 | 1.463886 |
| C14 | C15 | 1.526707 |
| C14 | H39 | 1.080479 |
| C15 | H40 | 1.083541 |
| C15 | C19 | 1.475752 |
| C16 | H42 | 1.090168 |
| C16 | H43 | 1.090716 |
| C16 | H41 | 1.091150 |
| C17 | H45 | 1.085520 |
| C17 | H44 | 1.090898 |
| C17 | H46 | 1.091097 |
| C18 | C20 | 1.339060 |
| C18 | H47 | 1.081683 |
| C20 | C22 | 1.463616 |
| C20 | H48 | 1.081684 |
| C21 | C23 | 1.511783 |
| C21 | H49 | 1.095289 |
| C21 | C24 | 1.464742 |
| C23 | C25 | 1.384462 |
| C23 | C27 | 1.389176 |
| C25 | H50 | 1.083395 |
| C25 | C28 | 1.390468 |
| C26 | C30 | 1.529715 |
| C26 | H51 | 1.096425 |
| C26 | C31 | 1.530600 |
| C27 | C29 | 1.385095 |
| C27 | H52 | 1.081902 |
| C28 | C32 | 1.387229 |
| C29 | C32 | 1.385869 |
| C29 | H53 | 1.081825 |
| C32 | H54 | 1.081922 |
| C33 | C34 | 1.386426 |
| C33 | C35 | 1.389642 |
| C34 | C36 | 1.386999 |
| C34 | H55 | 1.082102 |
| C35 | C37 | 1.385678 |
| C35 | H56 | 1.082603 |
| C36 | H57 | 1.081999 |
| C36 | C38 | 1.386718 |
| C37 | C38 | 1.387541 |
| C37 | H58 | 1.081932 |
| C38 | H59 | 1.081456 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56637154 | Eh |
| Nuclear Repulsion | 4025.11748936 | Eh |
| Electronic Energy | -6058.68386090 | Eh |
| One Electron Energy | -10796.36012771 | Eh |
| Two Electron Energy | 4737.67626681 | Eh |
| Potential Energy | -4059.40237741 | Eh |
| Kinetic Energy | 2025.83600588 | Eh |
| Virial Ratio | 2.00381589 | |
| Dispersion correction | -0.029269757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -75.07937 | 74.33841 | -0.74096 |
| y | -42.55408 | 42.38071 | -0.17337 |
| z | 26.70502 | -25.32835 | 1.37666 |
| μ [Debye] | 3.99821 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56637154 | Eh |
| Final Single Point Energy | -2033.59564129 | |
| Nuclear Repulsion | 4025.11748936 | Eh |
| Dispersion correction | -0.029269757 | Eh |
Report data
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