GENERAL INFO
| Title: | Acrinathrin_CONF139_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/453055 |
| 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 | 1.333565 |
| F2 | C30 | 1.331784 |
| F3 | C30 | 1.327922 |
| F4 | C31 | 1.328493 |
| F5 | C31 | 1.332737 |
| F6 | C31 | 1.331816 |
| O7 | C21 | 1.422773 |
| O7 | C19 | 1.345158 |
| O8 | C19 | 1.201100 |
| O9 | C26 | 1.401924 |
| O9 | C22 | 1.360439 |
| O10 | C22 | 1.199532 |
| O11 | C33 | 1.367294 |
| O11 | C28 | 1.357485 |
| N12 | C24 | 1.148358 |
| C13 | C15 | 1.511879 |
| C13 | C16 | 1.509502 |
| C13 | C17 | 1.509333 |
| C13 | C14 | 1.507562 |
| C14 | C15 | 1.523272 |
| C14 | C18 | 1.464918 |
| C14 | H39 | 1.080579 |
| C15 | H40 | 1.083612 |
| C15 | C19 | 1.476659 |
| C16 | H41 | 1.089933 |
| C16 | H43 | 1.091581 |
| C16 | H42 | 1.090827 |
| C17 | H46 | 1.085630 |
| C17 | H44 | 1.091827 |
| C17 | H45 | 1.090613 |
| C18 | C20 | 1.340088 |
| C18 | H47 | 1.081890 |
| C20 | H48 | 1.081759 |
| C20 | C22 | 1.465029 |
| C21 | H49 | 1.094559 |
| C21 | C23 | 1.510235 |
| C21 | C24 | 1.464293 |
| C23 | C27 | 1.384193 |
| C23 | C25 | 1.390871 |
| C25 | H50 | 1.083268 |
| C25 | C28 | 1.386989 |
| C26 | H51 | 1.096320 |
| C26 | C30 | 1.529556 |
| C26 | C31 | 1.530543 |
| C27 | H52 | 1.081871 |
| C27 | C29 | 1.388182 |
| C28 | C32 | 1.391569 |
| C29 | C32 | 1.381954 |
| C29 | H53 | 1.081526 |
| C32 | H54 | 1.081975 |
| C33 | C34 | 1.389500 |
| C33 | C35 | 1.386122 |
| C34 | C36 | 1.385844 |
| C34 | H55 | 1.083109 |
| C35 | C37 | 1.386808 |
| C35 | H56 | 1.081928 |
| C36 | H57 | 1.082171 |
| C36 | C38 | 1.387424 |
| C37 | C38 | 1.386248 |
| C37 | H58 | 1.081836 |
| C38 | H59 | 1.081427 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2033.56550126 | Eh |
| Nuclear Repulsion | 4124.52936872 | Eh |
| Electronic Energy | -6158.09486998 | Eh |
| One Electron Energy | -10994.82759082 | Eh |
| Two Electron Energy | 4836.73272084 | Eh |
| Potential Energy | -4059.38693604 | Eh |
| Kinetic Energy | 2025.82143478 | Eh |
| Virial Ratio | 2.00382268 | |
| Dispersion correction | -0.031402906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -59.85233 | 60.04656 | 0.19423 |
| y | -58.88480 | 57.21594 | -1.66885 |
| z | 26.46736 | -26.28015 | 0.18722 |
| μ [Debye] | 4.29696 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2033.56550126 | Eh |
| Final Single Point Energy | -2033.59690417 | |
| Nuclear Repulsion | 4124.52936872 | Eh |
| Dispersion correction | -0.031402906 | Eh |
Report data
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