GENERAL INFO
| Title: | Acynonapyr_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348627 |
| 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 | 1.342853 |
| F2 | C32 | 1.335968 |
| F3 | C32 | 1.343555 |
| F4 | C33 | 1.336484 |
| F5 | C33 | 1.341881 |
| F6 | C33 | 1.341516 |
| O7 | C20 | 1.340033 |
| O7 | C16 | 1.432435 |
| O8 | N10 | 1.417398 |
| O8 | C21 | 1.337658 |
| O9 | C22 | 1.341000 |
| O9 | C31 | 1.420404 |
| N10 | C13 | 1.462852 |
| N10 | C12 | 1.465298 |
| N11 | C29 | 1.329683 |
| N11 | C21 | 1.311905 |
| C12 | C14 | 1.533803 |
| C12 | C17 | 1.530120 |
| C12 | H36 | 1.091672 |
| C13 | C18 | 1.529893 |
| C13 | H37 | 1.092636 |
| C13 | C15 | 1.534923 |
| C14 | H39 | 1.092102 |
| C14 | C16 | 1.526982 |
| C14 | H38 | 1.093634 |
| C15 | H41 | 1.093121 |
| C15 | C16 | 1.524219 |
| C15 | H40 | 1.092494 |
| C16 | H42 | 1.092032 |
| C17 | H44 | 1.093462 |
| C17 | C19 | 1.525188 |
| C17 | H43 | 1.091949 |
| C18 | H45 | 1.093155 |
| C18 | H46 | 1.091944 |
| C18 | C19 | 1.525307 |
| C19 | H48 | 1.092113 |
| C19 | H47 | 1.091161 |
| C20 | C22 | 1.413949 |
| C20 | C23 | 1.383793 |
| C21 | C24 | 1.401768 |
| C22 | C25 | 1.379482 |
| C23 | C26 | 1.393361 |
| C23 | H49 | 1.081326 |
| C24 | C28 | 1.371277 |
| C24 | H50 | 1.081573 |
| C25 | H51 | 1.082189 |
| C25 | C27 | 1.398120 |
| C26 | C27 | 1.379187 |
| C26 | H52 | 1.081108 |
| C27 | C32 | 1.490811 |
| C28 | C30 | 1.398716 |
| C28 | H53 | 1.082996 |
| C29 | H54 | 1.082926 |
| C29 | C30 | 1.379783 |
| C30 | C33 | 1.488485 |
| C31 | H56 | 1.095823 |
| C31 | H55 | 1.096739 |
| C31 | C34 | 1.512267 |
| C34 | C35 | 1.521368 |
| C34 | H57 | 1.093356 |
| C34 | H58 | 1.092890 |
| C35 | H61 | 1.090421 |
| C35 | H60 | 1.090421 |
| C35 | H59 | 1.091929 |
Solvation input
| CPCM Dielectric | -0.03024490Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.68028738 | Eh |
| Nuclear Repulsion | 3826.44825155 | Eh |
| Electronic Energy | -5691.12853893 | Eh |
| One Electron Energy | -10172.11265487 | Eh |
| Two Electron Energy | 4480.98411594 | Eh |
| Potential Energy | -3722.04730483 | Eh |
| Kinetic Energy | 1857.36701745 | Eh |
| Virial Ratio | 2.00393744 | |
| Dispersion correction | -0.031412112 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.19396 | -10.12453 | 0.06943 |
| y | 30.19495 | -29.22703 | 0.96792 |
| z | -20.22829 | 19.37898 | -0.84931 |
| μ [Debye] | 3.27785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68028738 | Eh |
| Final Single Point Energy | -1864.71169949 | |
| CPCM Dielectric | -0.0302449 | Eh |
| Nuclear Repulsion | 3826.44825155 | Eh |
| Dispersion correction | -0.031412112 | Eh |
Report data
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