GENERAL INFO
| Title: | Acynonapyr_CONF782_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348656 |
| 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 | 1.340608 |
| F2 | C32 | 1.335298 |
| F3 | C32 | 1.340856 |
| F4 | C33 | 1.339331 |
| F5 | C33 | 1.334784 |
| F6 | C33 | 1.339919 |
| O7 | C20 | 1.340539 |
| O7 | C16 | 1.418730 |
| O8 | N10 | 1.408274 |
| O8 | C21 | 1.346697 |
| O9 | C22 | 1.341264 |
| O9 | C31 | 1.410454 |
| N10 | C13 | 1.463902 |
| N10 | C12 | 1.461697 |
| N11 | C21 | 1.315082 |
| N11 | C29 | 1.323152 |
| C12 | H36 | 1.092903 |
| C12 | C17 | 1.533104 |
| C12 | C14 | 1.531883 |
| C13 | C18 | 1.531745 |
| C13 | H37 | 1.093934 |
| C13 | C15 | 1.529583 |
| C14 | H39 | 1.092234 |
| C14 | C16 | 1.529578 |
| C14 | H38 | 1.093161 |
| C15 | H40 | 1.091805 |
| C15 | H41 | 1.092853 |
| C15 | C16 | 1.524112 |
| C16 | H42 | 1.093291 |
| C17 | H44 | 1.092189 |
| C17 | C19 | 1.529703 |
| C17 | H43 | 1.092923 |
| C18 | H45 | 1.092103 |
| C18 | H46 | 1.092633 |
| C18 | C19 | 1.529443 |
| C19 | H48 | 1.091635 |
| C19 | H47 | 1.091519 |
| C20 | C22 | 1.414310 |
| C20 | C23 | 1.383137 |
| C21 | C24 | 1.398038 |
| C22 | C25 | 1.379793 |
| C23 | C26 | 1.393353 |
| C23 | H49 | 1.080981 |
| C24 | C28 | 1.376670 |
| C24 | H50 | 1.078258 |
| C25 | H51 | 1.081562 |
| C25 | C27 | 1.397819 |
| C26 | H52 | 1.080319 |
| C26 | C27 | 1.376528 |
| C27 | C32 | 1.494249 |
| C28 | C30 | 1.392488 |
| C28 | H53 | 1.082619 |
| C29 | C30 | 1.385456 |
| C29 | H54 | 1.083282 |
| C30 | C33 | 1.492458 |
| C31 | H56 | 1.098148 |
| C31 | H55 | 1.098250 |
| C31 | C34 | 1.514095 |
| C34 | H58 | 1.092204 |
| C34 | H57 | 1.092262 |
| C34 | C35 | 1.522019 |
| C35 | H59 | 1.089044 |
| C35 | H60 | 1.091028 |
| C35 | H61 | 1.091030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65427080 | Eh |
| Nuclear Repulsion | 3738.55719052 | Eh |
| Electronic Energy | -5603.21146132 | Eh |
| One Electron Energy | -9994.94921550 | Eh |
| Two Electron Energy | 4391.73775418 | Eh |
| Potential Energy | -3722.03909867 | Eh |
| Kinetic Energy | 1857.38482787 | Eh |
| Virial Ratio | 2.00391381 | |
| Dispersion correction | -0.030809951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.88824 | -17.52860 | 0.35965 |
| y | 15.06350 | -14.66362 | 0.39988 |
| z | -9.75832 | 9.31609 | -0.44223 |
| μ [Debye] | 1.76982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6542708 | Eh |
| Final Single Point Energy | -1864.68508075 | |
| Nuclear Repulsion | 3738.55719052 | Eh |
| Dispersion correction | -0.030809951 | Eh |
Report data
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