GENERAL INFO
| Title: | Acynonapyr_CONF139_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348704 |
| 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 | 1.340948 |
| F2 | C32 | 1.336356 |
| F3 | C32 | 1.340622 |
| F4 | C33 | 1.339184 |
| F5 | C33 | 1.335300 |
| F6 | C33 | 1.340062 |
| O7 | C20 | 1.339579 |
| O7 | C16 | 1.421358 |
| O8 | C21 | 1.339482 |
| O8 | N10 | 1.414246 |
| O9 | C31 | 1.410017 |
| O9 | C22 | 1.341721 |
| N10 | C12 | 1.458099 |
| N10 | C13 | 1.461015 |
| N11 | C21 | 1.310986 |
| N11 | C29 | 1.327879 |
| C12 | C17 | 1.531278 |
| C12 | H36 | 1.092834 |
| C12 | C14 | 1.536758 |
| C13 | H37 | 1.091565 |
| C13 | C18 | 1.531869 |
| C13 | C15 | 1.534165 |
| C14 | H38 | 1.092942 |
| C14 | H39 | 1.093174 |
| C14 | C16 | 1.528168 |
| C15 | H40 | 1.092679 |
| C15 | H41 | 1.092683 |
| C15 | C16 | 1.522195 |
| C16 | H42 | 1.092750 |
| C17 | H43 | 1.092598 |
| C17 | H44 | 1.092309 |
| C17 | C19 | 1.527086 |
| C18 | C19 | 1.527897 |
| C18 | H46 | 1.092276 |
| C18 | H45 | 1.092327 |
| C19 | H48 | 1.091815 |
| C19 | H47 | 1.091101 |
| C20 | C23 | 1.383978 |
| C20 | C22 | 1.414745 |
| C21 | C24 | 1.401056 |
| C22 | C25 | 1.380421 |
| C23 | C26 | 1.392422 |
| C23 | H49 | 1.080584 |
| C24 | C28 | 1.371751 |
| C24 | H50 | 1.080838 |
| C25 | H51 | 1.081457 |
| C25 | C27 | 1.397825 |
| C26 | H52 | 1.080247 |
| C26 | C27 | 1.376600 |
| C27 | C32 | 1.494247 |
| C28 | H53 | 1.082279 |
| C28 | C30 | 1.397000 |
| C29 | C30 | 1.381810 |
| C29 | H54 | 1.083025 |
| C30 | C33 | 1.492283 |
| C31 | H55 | 1.098369 |
| C31 | H56 | 1.098308 |
| C31 | C34 | 1.514037 |
| C34 | H58 | 1.092125 |
| C34 | C35 | 1.522028 |
| C34 | H57 | 1.092191 |
| C35 | H61 | 1.091045 |
| C35 | H59 | 1.089078 |
| C35 | H60 | 1.091068 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65394573 | Eh |
| Nuclear Repulsion | 3758.30002935 | Eh |
| Electronic Energy | -5622.95397508 | Eh |
| One Electron Energy | -10035.01768975 | Eh |
| Two Electron Energy | 4412.06371467 | Eh |
| Potential Energy | -3722.04532585 | Eh |
| Kinetic Energy | 1857.39138012 | Eh |
| Virial Ratio | 2.00391009 | |
| Dispersion correction | -0.030556502 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.24600 | -16.47223 | -0.22623 |
| y | -2.14686 | 2.10559 | -0.04127 |
| z | -11.41612 | 11.33453 | -0.08159 |
| μ [Debye] | 0.62023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65394573 | Eh |
| Final Single Point Energy | -1864.68450224 | |
| Nuclear Repulsion | 3758.30002935 | Eh |
| Dispersion correction | -0.030556502 | Eh |
Report data
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