GENERAL INFO
| Title: | Acynonapyr_CONF275_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348685 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.340367 |
| F2 | C32 | 1.340646 |
| F3 | C32 | 1.334552 |
| F4 | C33 | 1.334307 |
| F5 | C33 | 1.339573 |
| F6 | C33 | 1.339657 |
| O7 | C20 | 1.347597 |
| O7 | C16 | 1.429872 |
| O8 | C21 | 1.345925 |
| O8 | N10 | 1.407403 |
| O9 | C31 | 1.410660 |
| O9 | C22 | 1.347171 |
| N10 | C12 | 1.460429 |
| N10 | C13 | 1.460626 |
| N11 | C21 | 1.314733 |
| N11 | C29 | 1.322675 |
| C12 | C17 | 1.532054 |
| C12 | H36 | 1.093344 |
| C12 | C14 | 1.535780 |
| C13 | C18 | 1.531766 |
| C13 | H37 | 1.092954 |
| C13 | C15 | 1.533955 |
| C14 | H39 | 1.092648 |
| C14 | C16 | 1.523448 |
| C14 | H38 | 1.093486 |
| C15 | H40 | 1.092856 |
| C15 | H41 | 1.092607 |
| C15 | C16 | 1.523333 |
| C16 | H42 | 1.087832 |
| C17 | H43 | 1.092609 |
| C17 | C19 | 1.528661 |
| C17 | H44 | 1.092930 |
| C18 | H46 | 1.092055 |
| C18 | H45 | 1.092907 |
| C18 | C19 | 1.528128 |
| C19 | H48 | 1.092059 |
| C19 | H47 | 1.090322 |
| C20 | C23 | 1.384556 |
| C20 | C22 | 1.409183 |
| C21 | C24 | 1.398235 |
| C22 | C25 | 1.385334 |
| C23 | C26 | 1.387164 |
| C23 | H49 | 1.081900 |
| C24 | C28 | 1.376078 |
| C24 | H50 | 1.077946 |
| C25 | C27 | 1.393643 |
| C25 | H51 | 1.081940 |
| C26 | C27 | 1.381253 |
| C26 | H52 | 1.080171 |
| C27 | C32 | 1.496030 |
| C28 | H53 | 1.082654 |
| C28 | C30 | 1.391991 |
| C29 | H54 | 1.083272 |
| C29 | C30 | 1.384942 |
| C30 | C33 | 1.490375 |
| C31 | C34 | 1.515045 |
| C31 | H55 | 1.097605 |
| C31 | H56 | 1.097786 |
| C34 | C35 | 1.521704 |
| C34 | H58 | 1.093549 |
| C34 | H57 | 1.092585 |
| C35 | H59 | 1.090785 |
| C35 | H61 | 1.090932 |
| C35 | H60 | 1.089085 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65202392 | Eh |
| Nuclear Repulsion | 3831.31255575 | Eh |
| Electronic Energy | -5695.96457967 | Eh |
| One Electron Energy | -10180.68819523 | Eh |
| Two Electron Energy | 4484.72361556 | Eh |
| Potential Energy | -3722.05407147 | Eh |
| Kinetic Energy | 1857.40204754 | Eh |
| Virial Ratio | 2.00390329 | |
| Dispersion correction | -0.033714161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.09925 | -23.83502 | 0.26423 |
| y | 58.38363 | -55.81452 | 2.56911 |
| z | -4.34978 | 4.62697 | 0.27718 |
| μ [Debye] | 6.60230 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65202392 | Eh |
| Final Single Point Energy | -1864.68573809 | |
| Nuclear Repulsion | 3831.31255575 | Eh |
| Dispersion correction | -0.033714161 | Eh |
Report data
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