GENERAL INFO
| Title: | Acrinathrin_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453053 |
| 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 | 1.328499 |
| F2 | C30 | 1.332963 |
| F3 | C30 | 1.331258 |
| F4 | C31 | 1.330164 |
| F5 | C31 | 1.330982 |
| F6 | C31 | 1.332503 |
| O7 | C19 | 1.340402 |
| O7 | C21 | 1.423690 |
| O8 | C19 | 1.201023 |
| O9 | C22 | 1.361523 |
| O9 | C26 | 1.399174 |
| O10 | C22 | 1.198831 |
| O11 | C33 | 1.367417 |
| O11 | C28 | 1.356057 |
| N12 | C24 | 1.148975 |
| C13 | C17 | 1.509506 |
| C13 | C16 | 1.511874 |
| C13 | C14 | 1.491496 |
| C13 | C15 | 1.516436 |
| C14 | C15 | 1.529902 |
| C14 | C18 | 1.475426 |
| C14 | H39 | 1.082808 |
| C15 | H40 | 1.083090 |
| C15 | C19 | 1.474378 |
| C16 | H43 | 1.090911 |
| C16 | H41 | 1.090533 |
| C16 | H42 | 1.091118 |
| C17 | H44 | 1.091466 |
| C17 | H46 | 1.090767 |
| C17 | H45 | 1.085562 |
| C18 | C20 | 1.336306 |
| C18 | H47 | 1.083037 |
| C20 | H48 | 1.081626 |
| C20 | C22 | 1.463161 |
| C21 | C23 | 1.513216 |
| C21 | H49 | 1.092531 |
| C21 | C24 | 1.468824 |
| C23 | C25 | 1.394145 |
| C23 | C27 | 1.386726 |
| C25 | H50 | 1.079366 |
| C25 | C28 | 1.387471 |
| C26 | C30 | 1.533145 |
| C26 | C31 | 1.529938 |
| C26 | H51 | 1.096784 |
| C27 | C29 | 1.388335 |
| C27 | H52 | 1.082707 |
| C28 | C32 | 1.393603 |
| C29 | H53 | 1.081751 |
| C29 | C32 | 1.379177 |
| C32 | H54 | 1.081863 |
| C33 | C35 | 1.388607 |
| C33 | C34 | 1.386964 |
| C34 | C36 | 1.386600 |
| C34 | H55 | 1.080534 |
| C35 | C37 | 1.386472 |
| C35 | H56 | 1.082545 |
| C36 | H57 | 1.082509 |
| C36 | C38 | 1.387386 |
| C37 | C38 | 1.387532 |
| C37 | H58 | 1.081726 |
| C38 | H59 | 1.081680 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.55739432 | Eh |
| Nuclear Repulsion | 4704.86480932 | Eh |
| Electronic Energy | -6738.42220363 | Eh |
| One Electron Energy | -12156.88785405 | Eh |
| Two Electron Energy | 5418.46565042 | Eh |
| Potential Energy | -4059.40216469 | Eh |
| Kinetic Energy | 2025.84477037 | Eh |
| Virial Ratio | 2.00380711 | |
| Dispersion correction | -0.038711637 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.48679 | 46.66984 | 0.18304 |
| y | 17.79271 | -16.43730 | 1.35541 |
| z | 26.02273 | -26.18736 | -0.16463 |
| μ [Debye] | 3.50155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.55739432 | Eh |
| Final Single Point Energy | -2033.59610595 | |
| Nuclear Repulsion | 4704.86480932 | Eh |
| Dispersion correction | -0.038711637 | Eh |
Report data
This HTML file
