GENERAL INFO
| Title: | Acrinathrin_CONF236_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453068 |
| 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 | 1.332153 |
| F2 | C30 | 1.327557 |
| F3 | C30 | 1.333083 |
| F4 | C31 | 1.333948 |
| F5 | C31 | 1.328296 |
| F6 | C31 | 1.331538 |
| O7 | C21 | 1.425073 |
| O7 | C19 | 1.344218 |
| O8 | C19 | 1.201724 |
| O9 | C22 | 1.360165 |
| O9 | C26 | 1.401337 |
| O10 | C22 | 1.199435 |
| O11 | C28 | 1.358048 |
| O11 | C33 | 1.367872 |
| N12 | C24 | 1.148475 |
| C13 | C16 | 1.510708 |
| C13 | C17 | 1.509656 |
| C13 | C15 | 1.509896 |
| C13 | C14 | 1.506554 |
| C14 | C15 | 1.527412 |
| C14 | C18 | 1.463677 |
| C14 | H39 | 1.080291 |
| C15 | C19 | 1.475704 |
| C15 | H40 | 1.083462 |
| C16 | H42 | 1.090766 |
| C16 | H43 | 1.091113 |
| C16 | H41 | 1.090117 |
| C17 | H45 | 1.085387 |
| C17 | H44 | 1.090898 |
| C17 | H46 | 1.090906 |
| C18 | H47 | 1.081613 |
| C18 | C20 | 1.339478 |
| C20 | H48 | 1.081609 |
| C20 | C22 | 1.463434 |
| C21 | H49 | 1.094332 |
| C21 | C23 | 1.509336 |
| C21 | C24 | 1.464582 |
| C23 | C27 | 1.389387 |
| C23 | C25 | 1.386508 |
| C25 | C28 | 1.390327 |
| C25 | H50 | 1.082479 |
| C26 | C30 | 1.530064 |
| C26 | H51 | 1.096041 |
| C26 | C31 | 1.530485 |
| C27 | C29 | 1.384532 |
| C27 | H52 | 1.082546 |
| C28 | C32 | 1.387998 |
| C29 | H53 | 1.081627 |
| C29 | C32 | 1.385495 |
| C32 | H54 | 1.081967 |
| C33 | C35 | 1.386134 |
| C33 | C34 | 1.389310 |
| C34 | H55 | 1.082710 |
| C34 | C36 | 1.386095 |
| C35 | H56 | 1.081940 |
| C35 | C37 | 1.386894 |
| C36 | H57 | 1.081932 |
| C36 | C38 | 1.387818 |
| C37 | H58 | 1.081925 |
| C37 | C38 | 1.386555 |
| C38 | H59 | 1.081428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56726463 | Eh |
| Nuclear Repulsion | 4065.17268510 | Eh |
| Electronic Energy | -6098.73994973 | Eh |
| One Electron Energy | -10876.54089629 | Eh |
| Two Electron Energy | 4777.80094656 | Eh |
| Potential Energy | -4059.40484578 | Eh |
| Kinetic Energy | 2025.83758115 | Eh |
| Virial Ratio | 2.00381555 | |
| Dispersion correction | -0.029209797 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.52294 | 69.90947 | -0.61347 |
| y | -41.37203 | 40.91815 | -0.45388 |
| z | 30.69264 | -29.07417 | 1.61847 |
| μ [Debye] | 4.54818 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56726463 | Eh |
| Final Single Point Energy | -2033.59647442 | |
| Nuclear Repulsion | 4065.1726851 | Eh |
| Dispersion correction | -0.029209797 | Eh |
Report data
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