GENERAL INFO
| Title: | Acynonapyr_CONF173_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348632 |
| 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 | 1.342371 |
| F2 | C32 | 1.343653 |
| F3 | C32 | 1.336829 |
| F4 | C33 | 1.341122 |
| F5 | C33 | 1.342161 |
| F6 | C33 | 1.335274 |
| O7 | C20 | 1.340467 |
| O7 | C16 | 1.430911 |
| O8 | N10 | 1.417958 |
| O8 | C21 | 1.337084 |
| O9 | C22 | 1.342541 |
| O9 | C31 | 1.420181 |
| N10 | C12 | 1.463595 |
| N10 | C13 | 1.461168 |
| N11 | C29 | 1.329048 |
| N11 | C21 | 1.312896 |
| C12 | C17 | 1.530712 |
| C12 | C14 | 1.532996 |
| C12 | H36 | 1.091903 |
| C13 | C15 | 1.535555 |
| C13 | H37 | 1.092418 |
| C13 | C18 | 1.530990 |
| C14 | H38 | 1.093747 |
| C14 | C16 | 1.526309 |
| C14 | H39 | 1.091973 |
| C15 | H40 | 1.092355 |
| C15 | C16 | 1.523398 |
| C15 | H41 | 1.093200 |
| C16 | H42 | 1.091103 |
| C17 | H43 | 1.091763 |
| C17 | C19 | 1.526722 |
| C17 | H44 | 1.092996 |
| C18 | H46 | 1.091753 |
| C18 | H45 | 1.092864 |
| C18 | C19 | 1.526864 |
| C19 | H48 | 1.092070 |
| C19 | H47 | 1.090719 |
| C20 | C22 | 1.414744 |
| C20 | C23 | 1.383273 |
| C21 | C24 | 1.400952 |
| C22 | C25 | 1.380856 |
| C23 | C26 | 1.391580 |
| C23 | H49 | 1.080769 |
| C24 | H50 | 1.081456 |
| C24 | C28 | 1.370955 |
| C25 | H51 | 1.082685 |
| C25 | C27 | 1.399448 |
| C26 | H52 | 1.080616 |
| C26 | C27 | 1.378729 |
| C27 | C32 | 1.491130 |
| C28 | C30 | 1.398034 |
| C28 | H53 | 1.082798 |
| C29 | C30 | 1.380569 |
| C29 | H54 | 1.083241 |
| C30 | C33 | 1.488519 |
| C31 | H55 | 1.096564 |
| C31 | H56 | 1.096315 |
| C31 | C34 | 1.514428 |
| C34 | H57 | 1.092990 |
| C34 | H58 | 1.093127 |
| C34 | C35 | 1.520829 |
| C35 | H59 | 1.090181 |
| C35 | H60 | 1.091470 |
| C35 | H61 | 1.091439 |
Solvation input
| CPCM Dielectric | -0.03067672Eh |
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 | -1864.68108011 | Eh |
| Nuclear Repulsion | 3776.80248483 | Eh |
| Electronic Energy | -5641.48356494 | Eh |
| One Electron Energy | -10072.73713047 | Eh |
| Two Electron Energy | 4431.25356552 | Eh |
| Potential Energy | -3722.04793386 | Eh |
| Kinetic Energy | 1857.36685374 | Eh |
| Virial Ratio | 2.00393795 | |
| Dispersion correction | -0.030615758 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.22695 | -18.08385 | 0.14310 |
| y | 34.85798 | -33.61012 | 1.24786 |
| z | -6.91788 | 6.56009 | -0.35779 |
| μ [Debye] | 3.31960 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68108011 | Eh |
| Final Single Point Energy | -1864.71169587 | |
| CPCM Dielectric | -0.03067672 | Eh |
| Nuclear Repulsion | 3776.80248483 | Eh |
| Dispersion correction | -0.030615758 | Eh |
Report data
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