GENERAL INFO
| Title: | Acrinathrin_CONF155_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453058 |
| 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 | 1.332044 |
| F2 | C30 | 1.330688 |
| F3 | C30 | 1.332982 |
| F4 | C31 | 1.330457 |
| F5 | C31 | 1.331472 |
| F6 | C31 | 1.331583 |
| O7 | C19 | 1.345249 |
| O7 | C21 | 1.419707 |
| O8 | C19 | 1.200583 |
| O9 | C26 | 1.399621 |
| O9 | C22 | 1.360966 |
| O10 | C22 | 1.196023 |
| O11 | C28 | 1.355936 |
| O11 | C33 | 1.369842 |
| N12 | C24 | 1.148474 |
| C13 | C17 | 1.508969 |
| C13 | C16 | 1.511766 |
| C13 | C15 | 1.517419 |
| C13 | C14 | 1.491551 |
| C14 | C18 | 1.478573 |
| C14 | H39 | 1.084025 |
| C14 | C15 | 1.523857 |
| C15 | C19 | 1.474269 |
| C15 | H40 | 1.082431 |
| C16 | H42 | 1.091193 |
| C16 | H43 | 1.090926 |
| C16 | H41 | 1.090674 |
| C17 | H45 | 1.086179 |
| C17 | H46 | 1.090880 |
| C17 | H44 | 1.091531 |
| C18 | C20 | 1.335662 |
| C18 | H47 | 1.083800 |
| C20 | H48 | 1.081444 |
| C20 | C22 | 1.464780 |
| C21 | H49 | 1.094320 |
| C21 | C24 | 1.469402 |
| C21 | C23 | 1.506622 |
| C23 | C27 | 1.384835 |
| C23 | C25 | 1.390098 |
| C25 | H50 | 1.082484 |
| C25 | C28 | 1.386796 |
| C26 | H51 | 1.096682 |
| C26 | C30 | 1.532015 |
| C26 | C31 | 1.530099 |
| C27 | H52 | 1.082453 |
| C27 | C29 | 1.388805 |
| C28 | C32 | 1.392641 |
| C29 | C32 | 1.381139 |
| C29 | H53 | 1.081563 |
| C32 | H54 | 1.081946 |
| C33 | C35 | 1.385734 |
| C33 | C34 | 1.388639 |
| C34 | C36 | 1.385912 |
| C34 | H55 | 1.082604 |
| C35 | H56 | 1.082055 |
| C35 | C37 | 1.387095 |
| C36 | C38 | 1.387333 |
| C36 | H57 | 1.081737 |
| C37 | C38 | 1.386163 |
| C37 | H58 | 1.081889 |
| C38 | H59 | 1.081433 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.55976346 | Eh |
| Nuclear Repulsion | 4641.96050583 | Eh |
| Electronic Energy | -6675.52026929 | Eh |
| One Electron Energy | -12030.95120419 | Eh |
| Two Electron Energy | 5355.43093490 | Eh |
| Potential Energy | -4059.40798056 | Eh |
| Kinetic Energy | 2025.84821710 | Eh |
| Virial Ratio | 2.00380658 | |
| Dispersion correction | -0.036052677 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.18111 | 36.26320 | -0.91791 |
| y | 0.56364 | -0.28532 | 0.27832 |
| z | -9.47218 | 7.66983 | -1.80235 |
| μ [Debye] | 5.18955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.55976346 | Eh |
| Final Single Point Energy | -2033.59581614 | |
| Nuclear Repulsion | 4641.96050583 | Eh |
| Dispersion correction | -0.036052677 | Eh |
Report data
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