GENERAL INFO
| Title: | Acynonapyr_CONF407_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348682 |
| 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 | 1.339813 |
| F2 | C32 | 1.341364 |
| F3 | C32 | 1.334253 |
| F4 | C33 | 1.338469 |
| F5 | C33 | 1.339842 |
| F6 | C33 | 1.335766 |
| O7 | C20 | 1.351787 |
| O7 | C16 | 1.430546 |
| O8 | C21 | 1.346051 |
| O8 | N10 | 1.408179 |
| O9 | C31 | 1.414427 |
| O9 | C22 | 1.346029 |
| N10 | C13 | 1.462214 |
| N10 | C12 | 1.459729 |
| N11 | C21 | 1.316202 |
| N11 | C29 | 1.321593 |
| C12 | C17 | 1.532082 |
| C12 | H36 | 1.092887 |
| C12 | C14 | 1.536052 |
| C13 | C15 | 1.533966 |
| C13 | C18 | 1.531113 |
| C13 | H37 | 1.093436 |
| C14 | H39 | 1.093859 |
| C14 | C16 | 1.525198 |
| C14 | H38 | 1.093504 |
| C15 | H40 | 1.092631 |
| C15 | H41 | 1.092692 |
| C15 | C16 | 1.522152 |
| C16 | H42 | 1.089452 |
| C17 | H43 | 1.092484 |
| C17 | C19 | 1.528121 |
| C17 | H44 | 1.092877 |
| C18 | C19 | 1.527156 |
| C18 | H46 | 1.092077 |
| C18 | H45 | 1.093055 |
| C19 | H48 | 1.092055 |
| C19 | H47 | 1.089817 |
| C20 | C23 | 1.383608 |
| C20 | C22 | 1.408633 |
| C21 | C24 | 1.396833 |
| C22 | C25 | 1.386216 |
| C23 | C26 | 1.388048 |
| C23 | H49 | 1.082080 |
| C24 | C28 | 1.377941 |
| C24 | H50 | 1.078012 |
| C25 | H51 | 1.080938 |
| C25 | C27 | 1.392312 |
| C26 | C27 | 1.381875 |
| C26 | H52 | 1.080410 |
| C27 | C32 | 1.497207 |
| C28 | C30 | 1.390694 |
| C28 | H53 | 1.082022 |
| C29 | C30 | 1.387096 |
| C29 | H54 | 1.083831 |
| C30 | C33 | 1.492592 |
| C31 | H55 | 1.091180 |
| C31 | H56 | 1.096246 |
| C31 | C34 | 1.522200 |
| C34 | H58 | 1.093520 |
| C34 | H57 | 1.091877 |
| C34 | C35 | 1.521053 |
| C35 | H60 | 1.091353 |
| C35 | H59 | 1.089458 |
| C35 | H61 | 1.090406 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65033703 | Eh |
| Nuclear Repulsion | 3850.45623756 | Eh |
| Electronic Energy | -5715.10657459 | Eh |
| One Electron Energy | -10219.00679008 | Eh |
| Two Electron Energy | 4503.90021549 | Eh |
| Potential Energy | -3722.03853004 | Eh |
| Kinetic Energy | 1857.38819302 | Eh |
| Virial Ratio | 2.00390987 | |
| Dispersion correction | -0.035245376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.75286 | -23.27126 | 0.48161 |
| y | 49.87375 | -47.44383 | 2.42991 |
| z | -4.96723 | 5.14619 | 0.17897 |
| μ [Debye] | 6.31291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65033703 | Eh |
| Final Single Point Energy | -1864.6855824 | |
| Nuclear Repulsion | 3850.45623756 | Eh |
| Dispersion correction | -0.035245376 | Eh |
Report data
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