GENERAL INFO
| Title: | Acynonapyr_CONF143_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348703 |
| 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 | 1.340978 |
| F2 | C32 | 1.340229 |
| F3 | C32 | 1.336098 |
| F4 | C33 | 1.334350 |
| F5 | C33 | 1.339750 |
| F6 | C33 | 1.339917 |
| O7 | C16 | 1.420938 |
| O7 | C20 | 1.339662 |
| O8 | N10 | 1.414198 |
| O8 | C21 | 1.338534 |
| O9 | C31 | 1.410540 |
| O9 | C22 | 1.340435 |
| N10 | C12 | 1.459819 |
| N10 | C13 | 1.461656 |
| N11 | C29 | 1.329607 |
| N11 | C21 | 1.310934 |
| C12 | C14 | 1.535615 |
| C12 | H36 | 1.092824 |
| C12 | C17 | 1.531721 |
| C13 | H37 | 1.091888 |
| C13 | C15 | 1.534976 |
| C13 | C18 | 1.530228 |
| C14 | H39 | 1.092669 |
| C14 | C16 | 1.522945 |
| C14 | H38 | 1.092240 |
| C15 | H41 | 1.092927 |
| C15 | H40 | 1.092800 |
| C15 | C16 | 1.529047 |
| C16 | H42 | 1.093004 |
| C17 | H43 | 1.092251 |
| C17 | C19 | 1.527470 |
| C17 | H44 | 1.092372 |
| C18 | H45 | 1.092390 |
| C18 | C19 | 1.526432 |
| C18 | H46 | 1.092340 |
| C19 | H48 | 1.091964 |
| C19 | H47 | 1.091009 |
| C20 | C22 | 1.414111 |
| C20 | C23 | 1.383239 |
| C21 | C24 | 1.401440 |
| C22 | C25 | 1.379684 |
| C23 | C26 | 1.391933 |
| C23 | H49 | 1.080610 |
| C24 | H50 | 1.080770 |
| C24 | C28 | 1.370660 |
| C25 | C27 | 1.397901 |
| C25 | H51 | 1.081816 |
| C26 | C27 | 1.376244 |
| C26 | H52 | 1.080248 |
| C27 | C32 | 1.492184 |
| C28 | H53 | 1.082272 |
| C28 | C30 | 1.397114 |
| C29 | H54 | 1.083211 |
| C29 | C30 | 1.381714 |
| C30 | C33 | 1.491886 |
| C31 | H55 | 1.098209 |
| C31 | C34 | 1.514620 |
| C31 | H56 | 1.097326 |
| C34 | H58 | 1.093050 |
| C34 | C35 | 1.522125 |
| C34 | H57 | 1.092651 |
| C35 | H61 | 1.088851 |
| C35 | H59 | 1.089799 |
| C35 | H60 | 1.091425 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65384780 | Eh |
| Nuclear Repulsion | 3792.52302377 | Eh |
| Electronic Energy | -5657.17687157 | Eh |
| One Electron Energy | -10103.47411904 | Eh |
| Two Electron Energy | 4446.29724747 | Eh |
| Potential Energy | -3722.06436867 | Eh |
| Kinetic Energy | 1857.41052087 | Eh |
| Virial Ratio | 2.00389969 | |
| Dispersion correction | -0.031113093 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.23945 | -17.35014 | -0.11069 |
| y | 36.38568 | -35.23767 | 1.14801 |
| z | -1.18229 | 1.35068 | 0.16840 |
| μ [Debye] | 2.96262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6538478 | Eh |
| Final Single Point Energy | -1864.68496089 | |
| Nuclear Repulsion | 3792.52302377 | Eh |
| Dispersion correction | -0.031113093 | Eh |
Report data
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