GENERAL INFO
| Title: | Acynonapyr_CONF740_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348663 |
| 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 | 1.340058 |
| F2 | C32 | 1.340533 |
| F3 | C32 | 1.334673 |
| F4 | C33 | 1.340183 |
| F5 | C33 | 1.338206 |
| F6 | C33 | 1.335593 |
| O7 | C16 | 1.430983 |
| O7 | C20 | 1.351778 |
| O8 | N10 | 1.416038 |
| O8 | C21 | 1.337608 |
| O9 | C31 | 1.412378 |
| O9 | C22 | 1.343465 |
| N10 | C13 | 1.460898 |
| N10 | C12 | 1.464935 |
| N11 | C21 | 1.311779 |
| N11 | C29 | 1.327044 |
| C12 | C14 | 1.531670 |
| C12 | H36 | 1.091268 |
| C12 | C17 | 1.531783 |
| C13 | C18 | 1.535062 |
| C13 | C15 | 1.531117 |
| C13 | H37 | 1.093077 |
| C14 | C16 | 1.525454 |
| C14 | H39 | 1.092716 |
| C14 | H38 | 1.093063 |
| C15 | H41 | 1.092842 |
| C15 | C16 | 1.520837 |
| C15 | H40 | 1.092389 |
| C16 | H42 | 1.091312 |
| C17 | H44 | 1.092858 |
| C17 | C19 | 1.528462 |
| C17 | H43 | 1.092648 |
| C18 | H46 | 1.093220 |
| C18 | H45 | 1.092498 |
| C18 | C19 | 1.529521 |
| C19 | H48 | 1.091924 |
| C19 | H47 | 1.090993 |
| C20 | C23 | 1.381110 |
| C20 | C22 | 1.408551 |
| C21 | C24 | 1.401414 |
| C22 | C25 | 1.385884 |
| C23 | C26 | 1.389552 |
| C23 | H49 | 1.081990 |
| C24 | H50 | 1.080891 |
| C24 | C28 | 1.372501 |
| C25 | H51 | 1.081524 |
| C25 | C27 | 1.394424 |
| C26 | H52 | 1.080164 |
| C26 | C27 | 1.381072 |
| C27 | C32 | 1.497238 |
| C28 | C30 | 1.396730 |
| C28 | H53 | 1.082184 |
| C29 | H54 | 1.083243 |
| C29 | C30 | 1.382259 |
| C30 | C33 | 1.492292 |
| C31 | C34 | 1.513734 |
| C31 | H55 | 1.096735 |
| C31 | H56 | 1.098293 |
| C34 | H57 | 1.093067 |
| C34 | H58 | 1.092564 |
| C34 | C35 | 1.521977 |
| C35 | H59 | 1.089814 |
| C35 | H61 | 1.091823 |
| C35 | H60 | 1.090181 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65136782 | Eh |
| Nuclear Repulsion | 3823.26176518 | Eh |
| Electronic Energy | -5687.91313300 | Eh |
| One Electron Energy | -10165.04424505 | Eh |
| Two Electron Energy | 4477.13111205 | Eh |
| Potential Energy | -3722.03356036 | Eh |
| Kinetic Energy | 1857.38219253 | Eh |
| Virial Ratio | 2.00391367 | |
| Dispersion correction | -0.033524623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.05161 | -21.93018 | 0.12144 |
| y | 55.44501 | -53.35001 | 2.09500 |
| z | -6.18189 | 6.32007 | 0.13818 |
| μ [Debye] | 5.34555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65136782 | Eh |
| Final Single Point Energy | -1864.68489245 | |
| Nuclear Repulsion | 3823.26176518 | Eh |
| Dispersion correction | -0.033524623 | Eh |
Report data
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