GENERAL INFO
| Title: | Acynonapyr_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348630 |
| 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 | 1.336369 |
| F2 | C32 | 1.343451 |
| F3 | C32 | 1.343262 |
| F4 | C33 | 1.342244 |
| F5 | C33 | 1.341331 |
| F6 | C33 | 1.335232 |
| O7 | C20 | 1.339851 |
| O7 | C16 | 1.431768 |
| O8 | N10 | 1.417774 |
| O8 | C21 | 1.338213 |
| O9 | C22 | 1.342849 |
| O9 | C31 | 1.420443 |
| N10 | C13 | 1.461139 |
| N10 | C12 | 1.462381 |
| N11 | C21 | 1.312368 |
| N11 | C29 | 1.329609 |
| C12 | C14 | 1.534591 |
| C12 | C17 | 1.531084 |
| C12 | H36 | 1.092035 |
| C13 | C15 | 1.535166 |
| C13 | H37 | 1.092568 |
| C13 | C18 | 1.530730 |
| C14 | C16 | 1.527182 |
| C14 | H39 | 1.092034 |
| C14 | H38 | 1.093737 |
| C15 | H41 | 1.093325 |
| C15 | C16 | 1.524068 |
| C15 | H40 | 1.092465 |
| C16 | H42 | 1.092003 |
| C17 | H43 | 1.091970 |
| C17 | C19 | 1.526724 |
| C17 | H44 | 1.093177 |
| C18 | H46 | 1.091953 |
| C18 | H45 | 1.093064 |
| C18 | C19 | 1.526854 |
| C19 | H48 | 1.092113 |
| C19 | H47 | 1.090891 |
| C20 | C22 | 1.415166 |
| C20 | C23 | 1.383489 |
| C21 | C24 | 1.401217 |
| C22 | C25 | 1.380765 |
| C23 | C26 | 1.392528 |
| C23 | H49 | 1.080883 |
| C24 | H50 | 1.081430 |
| C24 | C28 | 1.371192 |
| C25 | H51 | 1.082557 |
| C25 | C27 | 1.399552 |
| C26 | H52 | 1.080786 |
| C26 | C27 | 1.378969 |
| C27 | C32 | 1.492001 |
| C28 | C30 | 1.398553 |
| C28 | H53 | 1.082879 |
| C29 | C30 | 1.380643 |
| C29 | H54 | 1.083234 |
| C30 | C33 | 1.488914 |
| C31 | H55 | 1.096482 |
| C31 | H56 | 1.096443 |
| C31 | C34 | 1.513834 |
| C34 | H57 | 1.093067 |
| C34 | H58 | 1.093038 |
| C34 | C35 | 1.520824 |
| C35 | H59 | 1.090162 |
| C35 | H60 | 1.091590 |
| C35 | H61 | 1.091404 |
Solvation input
| CPCM Dielectric | -0.03062445Eh |
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 | -1864.68114463 | Eh |
| Nuclear Repulsion | 3766.47672897 | Eh |
| Electronic Energy | -5631.15787360 | Eh |
| One Electron Energy | -10052.12529711 | Eh |
| Two Electron Energy | 4420.96742351 | Eh |
| Potential Energy | -3722.02382181 | Eh |
| Kinetic Energy | 1857.34267718 | Eh |
| Virial Ratio | 2.00395106 | |
| Dispersion correction | -0.030511715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.56338 | -19.39802 | 0.16536 |
| y | 34.80403 | -33.53547 | 1.26856 |
| z | -8.44811 | 8.03307 | -0.41504 |
| μ [Debye] | 3.41855 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68114463 | Eh |
| Final Single Point Energy | -1864.71165635 | |
| CPCM Dielectric | -0.03062445 | Eh |
| Nuclear Repulsion | 3766.47672897 | Eh |
| Dispersion correction | -0.030511715 | Eh |
Report data
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