GENERAL INFO
| Title: | Acrinathrin_CONF221_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453065 |
| 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 | 1.333079 |
| F2 | C30 | 1.332223 |
| F3 | C30 | 1.327438 |
| F4 | C31 | 1.328522 |
| F5 | C31 | 1.331185 |
| F6 | C31 | 1.334118 |
| O7 | C21 | 1.419532 |
| O7 | C19 | 1.346327 |
| O8 | C19 | 1.200560 |
| O9 | C22 | 1.360112 |
| O9 | C26 | 1.401075 |
| O10 | C22 | 1.199566 |
| O11 | C28 | 1.359498 |
| O11 | C33 | 1.368638 |
| N12 | C24 | 1.148223 |
| C13 | C17 | 1.509429 |
| C13 | C14 | 1.506691 |
| C13 | C15 | 1.510671 |
| C13 | C16 | 1.510738 |
| C14 | C18 | 1.463664 |
| C14 | C15 | 1.526688 |
| C14 | H39 | 1.080492 |
| C15 | C19 | 1.475947 |
| C15 | H40 | 1.083521 |
| C16 | H42 | 1.090154 |
| C16 | H43 | 1.090748 |
| C16 | H41 | 1.091180 |
| C17 | H45 | 1.085545 |
| C17 | H44 | 1.090797 |
| C17 | H46 | 1.091013 |
| C18 | C20 | 1.339162 |
| C18 | H47 | 1.081538 |
| C20 | H48 | 1.081674 |
| C20 | C22 | 1.463370 |
| C21 | C23 | 1.510951 |
| C21 | H49 | 1.095041 |
| C21 | C24 | 1.464472 |
| C23 | C27 | 1.389665 |
| C23 | C25 | 1.384050 |
| C25 | H50 | 1.083189 |
| C25 | C28 | 1.390563 |
| C26 | C30 | 1.529720 |
| C26 | H51 | 1.096433 |
| C26 | C31 | 1.530851 |
| C27 | C29 | 1.384534 |
| C27 | H52 | 1.082184 |
| C28 | C32 | 1.386629 |
| C29 | H53 | 1.081670 |
| C29 | C32 | 1.386596 |
| C32 | H54 | 1.081896 |
| C33 | C35 | 1.389641 |
| C33 | C34 | 1.386337 |
| C34 | H55 | 1.081974 |
| C34 | C36 | 1.387010 |
| C35 | C37 | 1.385779 |
| C35 | H56 | 1.082548 |
| C36 | C38 | 1.386686 |
| C36 | H57 | 1.081872 |
| C37 | H58 | 1.081886 |
| C37 | C38 | 1.387455 |
| C38 | H59 | 1.081431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56626580 | Eh |
| Nuclear Repulsion | 4034.95577017 | Eh |
| Electronic Energy | -6068.52203597 | Eh |
| One Electron Energy | -10816.05336252 | Eh |
| Two Electron Energy | 4747.53132655 | Eh |
| Potential Energy | -4059.40695264 | Eh |
| Kinetic Energy | 2025.84068684 | Eh |
| Virial Ratio | 2.00381352 | |
| Dispersion correction | -0.029319788 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -74.60479 | 73.86033 | -0.74446 |
| y | -42.06006 | 41.84445 | -0.21561 |
| z | 26.85282 | -25.44140 | 1.41142 |
| μ [Debye] | 4.09285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.5662658 | Eh |
| Final Single Point Energy | -2033.59558559 | |
| Nuclear Repulsion | 4034.95577017 | Eh |
| Dispersion correction | -0.029319788 | Eh |
Report data
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