GENERAL INFO
| Title: | Acynonapyr_CONF688_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348667 |
| 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 | 1.340875 |
| F2 | C32 | 1.340164 |
| F3 | C32 | 1.335530 |
| F4 | C33 | 1.335183 |
| F5 | C33 | 1.339105 |
| F6 | C33 | 1.339709 |
| O7 | C20 | 1.340569 |
| O7 | C16 | 1.417596 |
| O8 | N10 | 1.407463 |
| O8 | C21 | 1.346691 |
| O9 | C22 | 1.343138 |
| O9 | C31 | 1.413889 |
| N10 | C13 | 1.463007 |
| N10 | C12 | 1.462829 |
| N11 | C29 | 1.322783 |
| N11 | C21 | 1.315135 |
| C12 | C17 | 1.532086 |
| C12 | H36 | 1.093265 |
| C12 | C14 | 1.531788 |
| C13 | C18 | 1.532923 |
| C13 | C15 | 1.530026 |
| C13 | H37 | 1.093413 |
| C14 | H39 | 1.092444 |
| C14 | C16 | 1.528898 |
| C14 | H38 | 1.093417 |
| C15 | H40 | 1.091916 |
| C15 | H41 | 1.093034 |
| C15 | C16 | 1.523182 |
| C16 | H42 | 1.092828 |
| C17 | H43 | 1.092976 |
| C17 | H44 | 1.092029 |
| C17 | C19 | 1.529428 |
| C18 | C19 | 1.530094 |
| C18 | H46 | 1.092582 |
| C18 | H45 | 1.092019 |
| C19 | H48 | 1.091627 |
| C19 | H47 | 1.091446 |
| C20 | C23 | 1.383944 |
| C20 | C22 | 1.413453 |
| C21 | C24 | 1.397496 |
| C22 | C25 | 1.379832 |
| C23 | C26 | 1.391935 |
| C23 | H49 | 1.080917 |
| C24 | H50 | 1.077995 |
| C24 | C28 | 1.377016 |
| C25 | H51 | 1.081854 |
| C25 | C27 | 1.396794 |
| C26 | C27 | 1.377409 |
| C26 | H52 | 1.080254 |
| C27 | C32 | 1.493838 |
| C28 | C30 | 1.391835 |
| C28 | H53 | 1.082389 |
| C29 | C30 | 1.386011 |
| C29 | H54 | 1.083394 |
| C30 | C33 | 1.492245 |
| C31 | H56 | 1.091112 |
| C31 | H55 | 1.096279 |
| C31 | C34 | 1.520522 |
| C34 | H58 | 1.092911 |
| C34 | H57 | 1.093630 |
| C34 | C35 | 1.522037 |
| C35 | H61 | 1.091240 |
| C35 | H60 | 1.089466 |
| C35 | H59 | 1.089502 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65146231 | Eh |
| Nuclear Repulsion | 3784.52525039 | Eh |
| Electronic Energy | -5649.17671270 | Eh |
| One Electron Energy | -10086.88529830 | Eh |
| Two Electron Energy | 4437.70858560 | Eh |
| Potential Energy | -3722.05243821 | Eh |
| Kinetic Energy | 1857.40097590 | Eh |
| Virial Ratio | 2.00390357 | |
| Dispersion correction | -0.032331456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.36448 | -14.01728 | 0.34720 |
| y | 5.16974 | -5.27511 | -0.10537 |
| z | -12.70662 | 12.30309 | -0.40353 |
| μ [Debye] | 1.37935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65146231 | Eh |
| Final Single Point Energy | -1864.68379376 | |
| Nuclear Repulsion | 3784.52525039 | Eh |
| Dispersion correction | -0.032331456 | Eh |
Report data
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