GENERAL INFO
| Title: | Acynonapyr_CONF645_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348611 |
| 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 | 1.343883 |
| F2 | C32 | 1.335887 |
| F3 | C32 | 1.343298 |
| F4 | C33 | 1.335954 |
| F5 | C33 | 1.342008 |
| F6 | C33 | 1.341073 |
| O7 | C16 | 1.428687 |
| O7 | C20 | 1.340963 |
| O8 | N10 | 1.412803 |
| O8 | C21 | 1.344013 |
| O9 | C31 | 1.422437 |
| O9 | C22 | 1.344003 |
| N10 | C13 | 1.464881 |
| N10 | C12 | 1.462999 |
| N11 | C21 | 1.317964 |
| N11 | C29 | 1.325087 |
| C12 | H36 | 1.092667 |
| C12 | C17 | 1.532407 |
| C12 | C14 | 1.530993 |
| C13 | C18 | 1.531148 |
| C13 | H37 | 1.093238 |
| C13 | C15 | 1.529614 |
| C14 | H39 | 1.091450 |
| C14 | C16 | 1.528481 |
| C14 | H38 | 1.093726 |
| C15 | H40 | 1.091826 |
| C15 | H41 | 1.093405 |
| C15 | C16 | 1.524439 |
| C16 | H42 | 1.091979 |
| C17 | H44 | 1.093091 |
| C17 | C19 | 1.529138 |
| C17 | H43 | 1.092518 |
| C18 | H45 | 1.092980 |
| C18 | H46 | 1.092441 |
| C18 | C19 | 1.528809 |
| C19 | H48 | 1.092068 |
| C19 | H47 | 1.091136 |
| C20 | C23 | 1.383966 |
| C20 | C22 | 1.414345 |
| C21 | C24 | 1.396945 |
| C22 | C25 | 1.380098 |
| C23 | C26 | 1.392128 |
| C23 | H49 | 1.081169 |
| C24 | C28 | 1.376282 |
| C24 | H50 | 1.078319 |
| C25 | H51 | 1.082164 |
| C25 | C27 | 1.398443 |
| C26 | H52 | 1.080914 |
| C26 | C27 | 1.379191 |
| C27 | C32 | 1.491493 |
| C28 | C30 | 1.393953 |
| C28 | H53 | 1.083045 |
| C29 | H54 | 1.083324 |
| C29 | C30 | 1.384519 |
| C30 | C33 | 1.490025 |
| C31 | H56 | 1.094752 |
| C31 | H55 | 1.091252 |
| C31 | C34 | 1.517483 |
| C34 | H57 | 1.093059 |
| C34 | H58 | 1.093431 |
| C34 | C35 | 1.521453 |
| C35 | H61 | 1.092006 |
| C35 | H59 | 1.090827 |
| C35 | H60 | 1.090406 |
Solvation input
| CPCM Dielectric | -0.03112557Eh |
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 | -1864.67880527 | Eh |
| Nuclear Repulsion | 3767.83890772 | Eh |
| Electronic Energy | -5632.51771298 | Eh |
| One Electron Energy | -10054.03305834 | Eh |
| Two Electron Energy | 4421.51534535 | Eh |
| Potential Energy | -3722.01985604 | Eh |
| Kinetic Energy | 1857.34105077 | Eh |
| Virial Ratio | 2.00395068 | |
| Dispersion correction | -0.031973284 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.08869 | -20.25930 | 0.82939 |
| y | 27.61612 | -26.94091 | 0.67521 |
| z | -8.96452 | 8.36558 | -0.59894 |
| μ [Debye] | 3.11568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67880527 | Eh |
| Final Single Point Energy | -1864.71077855 | |
| CPCM Dielectric | -0.03112557 | Eh |
| Nuclear Repulsion | 3767.83890772 | Eh |
| Dispersion correction | -0.031973284 | Eh |
Report data
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