GENERAL INFO
| Title: | Acynonapyr_CONF776_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348657 |
| 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 | 1.335417 |
| F2 | C32 | 1.340087 |
| F3 | C32 | 1.339798 |
| F4 | C33 | 1.339357 |
| F5 | C33 | 1.335348 |
| F6 | C33 | 1.339365 |
| O7 | C20 | 1.340086 |
| O7 | C16 | 1.417817 |
| O8 | N10 | 1.407950 |
| O8 | C21 | 1.347180 |
| O9 | C22 | 1.339811 |
| O9 | C31 | 1.410983 |
| N10 | C13 | 1.463821 |
| N10 | C12 | 1.460973 |
| N11 | C21 | 1.315294 |
| N11 | C29 | 1.322690 |
| C12 | C17 | 1.531884 |
| C12 | H36 | 1.092889 |
| C12 | C14 | 1.532457 |
| C13 | C18 | 1.532678 |
| C13 | C15 | 1.529043 |
| C13 | H37 | 1.093856 |
| C14 | H39 | 1.092417 |
| C14 | C16 | 1.529266 |
| C14 | H38 | 1.093094 |
| C15 | H40 | 1.091924 |
| C15 | H41 | 1.093146 |
| C15 | C16 | 1.522986 |
| C16 | H42 | 1.092854 |
| C17 | H44 | 1.091995 |
| C17 | C19 | 1.528554 |
| C17 | H43 | 1.092847 |
| C18 | H46 | 1.092671 |
| C18 | H45 | 1.092048 |
| C18 | C19 | 1.529867 |
| C19 | H48 | 1.091612 |
| C19 | H47 | 1.091486 |
| C20 | C23 | 1.382327 |
| C20 | C22 | 1.414047 |
| C21 | C24 | 1.397327 |
| C22 | C25 | 1.380065 |
| C23 | C26 | 1.392564 |
| C23 | H49 | 1.080928 |
| C24 | C28 | 1.377041 |
| C24 | H50 | 1.078100 |
| C25 | H51 | 1.081701 |
| C25 | C27 | 1.398509 |
| C26 | H52 | 1.080097 |
| C26 | C27 | 1.376663 |
| C27 | C32 | 1.493991 |
| C28 | C30 | 1.391497 |
| C28 | H53 | 1.082254 |
| C29 | C30 | 1.386348 |
| C29 | H54 | 1.083623 |
| C30 | C33 | 1.492680 |
| C31 | C34 | 1.515241 |
| C31 | H56 | 1.097452 |
| C31 | H55 | 1.098497 |
| C34 | H58 | 1.093020 |
| C34 | C35 | 1.522454 |
| C34 | H57 | 1.092760 |
| C35 | H60 | 1.088938 |
| C35 | H61 | 1.089882 |
| C35 | H59 | 1.091421 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65376662 | Eh |
| Nuclear Repulsion | 3768.32225360 | Eh |
| Electronic Energy | -5632.97602022 | Eh |
| One Electron Energy | -10054.46720092 | Eh |
| Two Electron Energy | 4421.49118070 | Eh |
| Potential Energy | -3722.05842129 | Eh |
| Kinetic Energy | 1857.40465468 | Eh |
| Virial Ratio | 2.00390282 | |
| Dispersion correction | -0.031417597 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.80713 | -12.46937 | 0.33776 |
| y | 11.71217 | -11.44579 | 0.26638 |
| z | -9.79898 | 9.28919 | -0.50980 |
| μ [Debye] | 1.69546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65376662 | Eh |
| Final Single Point Energy | -1864.68518422 | |
| Nuclear Repulsion | 3768.3222536 | Eh |
| Dispersion correction | -0.031417597 | Eh |
Report data
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