GENERAL INFO
| Title: | Acrinathrin_CONF52_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453074 |
| 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 | 1.329335 |
| F2 | C30 | 1.337374 |
| F3 | C30 | 1.327354 |
| F4 | C31 | 1.332822 |
| F5 | C31 | 1.328966 |
| F6 | C31 | 1.331077 |
| O7 | C19 | 1.350990 |
| O7 | C21 | 1.409105 |
| O8 | C19 | 1.199091 |
| O9 | C22 | 1.355633 |
| O9 | C26 | 1.405063 |
| O10 | C22 | 1.198388 |
| O11 | C33 | 1.367267 |
| O11 | C28 | 1.359876 |
| N12 | C24 | 1.148719 |
| C13 | C16 | 1.510728 |
| C13 | C15 | 1.517999 |
| C13 | C17 | 1.509243 |
| C13 | C14 | 1.492392 |
| C14 | H39 | 1.087472 |
| C14 | C18 | 1.480997 |
| C14 | C15 | 1.512248 |
| C15 | H40 | 1.082802 |
| C15 | C19 | 1.472952 |
| C16 | H43 | 1.091580 |
| C16 | H41 | 1.090635 |
| C16 | H42 | 1.091432 |
| C17 | H46 | 1.091278 |
| C17 | H44 | 1.091691 |
| C17 | H45 | 1.086686 |
| C18 | H47 | 1.085664 |
| C18 | C20 | 1.333807 |
| C20 | C22 | 1.467229 |
| C20 | H48 | 1.081776 |
| C21 | H49 | 1.095226 |
| C21 | C24 | 1.466552 |
| C21 | C23 | 1.515150 |
| C23 | C25 | 1.384773 |
| C23 | C27 | 1.388624 |
| C25 | H50 | 1.080542 |
| C25 | C28 | 1.390285 |
| C26 | H51 | 1.097046 |
| C26 | C31 | 1.530118 |
| C26 | C30 | 1.531157 |
| C27 | H52 | 1.083022 |
| C27 | C29 | 1.385229 |
| C28 | C32 | 1.387056 |
| C29 | C32 | 1.385300 |
| C29 | H53 | 1.081634 |
| C32 | H54 | 1.081823 |
| C33 | C35 | 1.385745 |
| C33 | C34 | 1.389728 |
| C34 | H55 | 1.082595 |
| C34 | C36 | 1.385555 |
| C35 | H56 | 1.082028 |
| C35 | C37 | 1.387385 |
| C36 | H57 | 1.082312 |
| C36 | C38 | 1.388548 |
| C37 | H58 | 1.081885 |
| C37 | C38 | 1.386416 |
| C38 | H59 | 1.081759 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56021116 | Eh |
| Nuclear Repulsion | 4491.17805142 | Eh |
| Electronic Energy | -6524.73826258 | Eh |
| One Electron Energy | -11729.44961028 | Eh |
| Two Electron Energy | 5204.71134771 | Eh |
| Potential Energy | -4059.39872093 | Eh |
| Kinetic Energy | 2025.83850977 | Eh |
| Virial Ratio | 2.00381161 | |
| Dispersion correction | -0.036091199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -63.84821 | 62.29153 | -1.55669 |
| y | -11.48120 | 11.67121 | 0.19000 |
| z | 44.79928 | -42.59431 | 2.20497 |
| μ [Debye] | 6.87755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56021116 | Eh |
| Final Single Point Energy | -2033.59630236 | |
| Nuclear Repulsion | 4491.17805142 | Eh |
| Dispersion correction | -0.036091199 | Eh |
Report data
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