GENERAL INFO
| Title: | Acynonapyr_CONF269_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348686 |
| 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 | 1.334452 |
| F2 | C32 | 1.340320 |
| F3 | C32 | 1.340443 |
| F4 | C33 | 1.339301 |
| F5 | C33 | 1.334644 |
| F6 | C33 | 1.339944 |
| O7 | C20 | 1.347969 |
| O7 | C16 | 1.429346 |
| O8 | C21 | 1.346347 |
| O8 | N10 | 1.407409 |
| O9 | C31 | 1.412292 |
| O9 | C22 | 1.348456 |
| N10 | C13 | 1.459773 |
| N10 | C12 | 1.461888 |
| N11 | C29 | 1.322497 |
| N11 | C21 | 1.315106 |
| C12 | C17 | 1.531977 |
| C12 | H36 | 1.093389 |
| C12 | C14 | 1.533452 |
| C13 | H37 | 1.092863 |
| C13 | C18 | 1.532620 |
| C13 | C15 | 1.536508 |
| C14 | H38 | 1.092722 |
| C14 | H39 | 1.092837 |
| C14 | C16 | 1.522178 |
| C15 | H40 | 1.092817 |
| C15 | C16 | 1.524040 |
| C15 | H41 | 1.093642 |
| C16 | H42 | 1.086973 |
| C17 | C19 | 1.528858 |
| C17 | H43 | 1.092078 |
| C17 | H44 | 1.093086 |
| C18 | H46 | 1.092685 |
| C18 | C19 | 1.529283 |
| C18 | H45 | 1.092804 |
| C19 | H48 | 1.092026 |
| C19 | H47 | 1.089836 |
| C20 | C23 | 1.385532 |
| C20 | C22 | 1.409124 |
| C21 | C24 | 1.397807 |
| C22 | C25 | 1.385508 |
| C23 | C26 | 1.386448 |
| C23 | H49 | 1.081911 |
| C24 | C28 | 1.377122 |
| C24 | H50 | 1.077969 |
| C25 | H51 | 1.081506 |
| C25 | C27 | 1.392151 |
| C26 | H52 | 1.080380 |
| C26 | C27 | 1.381441 |
| C27 | C32 | 1.495153 |
| C28 | C30 | 1.391695 |
| C28 | H53 | 1.082456 |
| C29 | H54 | 1.083442 |
| C29 | C30 | 1.386074 |
| C30 | C33 | 1.492250 |
| C31 | C34 | 1.514794 |
| C31 | H55 | 1.097850 |
| C31 | H56 | 1.097490 |
| C34 | H58 | 1.092547 |
| C34 | H57 | 1.093414 |
| C34 | C35 | 1.521873 |
| C35 | H60 | 1.090795 |
| C35 | H61 | 1.091010 |
| C35 | H59 | 1.088978 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65196085 | Eh |
| Nuclear Repulsion | 3825.14852927 | Eh |
| Electronic Energy | -5689.80049012 | Eh |
| One Electron Energy | -10168.32513171 | Eh |
| Two Electron Energy | 4478.52464159 | Eh |
| Potential Energy | -3722.04373769 | Eh |
| Kinetic Energy | 1857.39177685 | Eh |
| Virial Ratio | 2.00390881 | |
| Dispersion correction | -0.033767400 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.79523 | -24.50528 | 0.28995 |
| y | 54.97391 | -52.44286 | 2.53105 |
| z | 9.63397 | -9.53996 | 0.09401 |
| μ [Debye] | 6.47989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65196085 | Eh |
| Final Single Point Energy | -1864.68572825 | |
| Nuclear Repulsion | 3825.14852927 | Eh |
| Dispersion correction | -0.033767400 | Eh |
Report data
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