GENERAL INFO
| Title: | Acynonapyr_CONF171_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348694 |
| 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 | 1.335195 |
| F2 | C32 | 1.340948 |
| F3 | C32 | 1.340888 |
| F4 | C33 | 1.338675 |
| F5 | C33 | 1.335163 |
| F6 | C33 | 1.339873 |
| O7 | C20 | 1.339472 |
| O7 | C16 | 1.421311 |
| O8 | N10 | 1.415515 |
| O8 | C21 | 1.336823 |
| O9 | C31 | 1.410601 |
| O9 | C22 | 1.340503 |
| N10 | C13 | 1.462224 |
| N10 | C12 | 1.459420 |
| N11 | C29 | 1.328236 |
| N11 | C21 | 1.310817 |
| C12 | C14 | 1.536038 |
| C12 | H36 | 1.092812 |
| C12 | C17 | 1.530806 |
| C13 | C18 | 1.530306 |
| C13 | H37 | 1.091499 |
| C13 | C15 | 1.533830 |
| C14 | H39 | 1.092613 |
| C14 | C16 | 1.524816 |
| C14 | H38 | 1.092278 |
| C15 | H41 | 1.093011 |
| C15 | H40 | 1.092150 |
| C15 | C16 | 1.529007 |
| C16 | H42 | 1.094235 |
| C17 | H43 | 1.092189 |
| C17 | C19 | 1.526915 |
| C17 | H44 | 1.092383 |
| C18 | H45 | 1.092305 |
| C18 | C19 | 1.526310 |
| C18 | H46 | 1.092244 |
| C19 | H48 | 1.091919 |
| C19 | H47 | 1.091094 |
| C20 | C22 | 1.414215 |
| C20 | C23 | 1.383321 |
| C21 | C24 | 1.402212 |
| C22 | C25 | 1.379378 |
| C23 | C26 | 1.392796 |
| C23 | H49 | 1.080621 |
| C24 | C28 | 1.371104 |
| C24 | H50 | 1.080891 |
| C25 | C27 | 1.397503 |
| C25 | H51 | 1.081492 |
| C26 | C27 | 1.376291 |
| C26 | H52 | 1.080241 |
| C27 | C32 | 1.492809 |
| C28 | C30 | 1.397367 |
| C28 | H53 | 1.082294 |
| C29 | H54 | 1.082995 |
| C29 | C30 | 1.381155 |
| C30 | C33 | 1.491443 |
| C31 | C34 | 1.514411 |
| C31 | H55 | 1.097391 |
| C31 | H56 | 1.098325 |
| C34 | H58 | 1.092631 |
| C34 | H57 | 1.092935 |
| C34 | C35 | 1.521880 |
| C35 | H61 | 1.088826 |
| C35 | H60 | 1.089752 |
| C35 | H59 | 1.091370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65351366 | Eh |
| Nuclear Repulsion | 3813.49165058 | Eh |
| Electronic Energy | -5678.14516424 | Eh |
| One Electron Energy | -10145.38113741 | Eh |
| Two Electron Energy | 4467.23597317 | Eh |
| Potential Energy | -3722.07059364 | Eh |
| Kinetic Energy | 1857.41707998 | Eh |
| Virial Ratio | 2.00389597 | |
| Dispersion correction | -0.031216554 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.10967 | -14.17322 | -0.06355 |
| y | 38.06828 | -36.77427 | 1.29401 |
| z | -1.54406 | 1.64867 | 0.10461 |
| μ [Debye] | 3.30379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65351366 | Eh |
| Final Single Point Energy | -1864.68473022 | |
| Nuclear Repulsion | 3813.49165058 | Eh |
| Dispersion correction | -0.031216554 | Eh |
Report data
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