GENERAL INFO
| Title: | Acynonapyr_CONF264_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348687 |
| 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 | 1.334570 |
| F2 | C32 | 1.339663 |
| F3 | C32 | 1.340221 |
| F4 | C33 | 1.339222 |
| F5 | C33 | 1.334676 |
| F6 | C33 | 1.340141 |
| O7 | C20 | 1.348504 |
| O7 | C16 | 1.429283 |
| O8 | C21 | 1.345994 |
| O8 | N10 | 1.407521 |
| O9 | C31 | 1.412450 |
| O9 | C22 | 1.348024 |
| N10 | C13 | 1.459924 |
| N10 | C12 | 1.462491 |
| N11 | C29 | 1.322481 |
| N11 | C21 | 1.315090 |
| C12 | C17 | 1.531859 |
| C12 | H36 | 1.093583 |
| C12 | C14 | 1.533381 |
| C13 | C18 | 1.532542 |
| C13 | H37 | 1.092741 |
| C13 | C15 | 1.537003 |
| C14 | H39 | 1.092844 |
| C14 | H38 | 1.092718 |
| C14 | C16 | 1.522107 |
| C15 | H40 | 1.092967 |
| C15 | C16 | 1.523843 |
| C15 | H41 | 1.093594 |
| C16 | H42 | 1.087027 |
| C17 | C19 | 1.528769 |
| C17 | H43 | 1.092023 |
| C17 | H44 | 1.093074 |
| C18 | H46 | 1.092626 |
| C18 | H45 | 1.092759 |
| C18 | C19 | 1.529417 |
| C19 | H48 | 1.091994 |
| C19 | H47 | 1.089852 |
| C20 | C23 | 1.385455 |
| C20 | C22 | 1.409179 |
| C21 | C24 | 1.397855 |
| C22 | C25 | 1.385537 |
| C23 | C26 | 1.386754 |
| C23 | H49 | 1.081905 |
| C24 | C28 | 1.377231 |
| C24 | H50 | 1.078072 |
| C25 | H51 | 1.081434 |
| C25 | C27 | 1.392142 |
| C26 | H52 | 1.080400 |
| C26 | C27 | 1.381421 |
| C27 | C32 | 1.495365 |
| C28 | C30 | 1.391703 |
| C28 | H53 | 1.082457 |
| C29 | H54 | 1.083371 |
| C29 | C30 | 1.386045 |
| C30 | C33 | 1.492137 |
| C31 | C34 | 1.515114 |
| C31 | H55 | 1.097853 |
| C31 | H56 | 1.097529 |
| C34 | H58 | 1.092577 |
| C34 | H57 | 1.093496 |
| C34 | C35 | 1.521840 |
| C35 | H61 | 1.090721 |
| C35 | H59 | 1.090912 |
| C35 | H60 | 1.088949 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65205408 | Eh |
| Nuclear Repulsion | 3821.24087622 | Eh |
| Electronic Energy | -5685.89293031 | Eh |
| One Electron Energy | -10160.51601531 | Eh |
| Two Electron Energy | 4474.62308500 | Eh |
| Potential Energy | -3722.04092800 | Eh |
| Kinetic Energy | 1857.38887391 | Eh |
| Virial Ratio | 2.00391043 | |
| Dispersion correction | -0.033660961 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.78951 | -24.50885 | 0.28066 |
| y | 54.79311 | -52.26211 | 2.53100 |
| z | 9.32787 | -9.23056 | 0.09731 |
| μ [Debye] | 6.47745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65205408 | Eh |
| Final Single Point Energy | -1864.68571504 | |
| Nuclear Repulsion | 3821.24087622 | Eh |
| Dispersion correction | -0.033660961 | Eh |
Report data
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