GENERAL INFO
| Title: | Acynonapyr_CONF165_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348696 |
| 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 | 1.336255 |
| F2 | C32 | 1.340446 |
| F3 | C32 | 1.340757 |
| F4 | C33 | 1.336339 |
| F5 | C33 | 1.338096 |
| F6 | C33 | 1.339176 |
| O7 | C16 | 1.421552 |
| O7 | C20 | 1.338658 |
| O8 | N10 | 1.413780 |
| O8 | C21 | 1.339769 |
| O9 | C22 | 1.341232 |
| O9 | C31 | 1.410157 |
| N10 | C12 | 1.459733 |
| N10 | C13 | 1.457859 |
| N11 | C21 | 1.312052 |
| N11 | C29 | 1.326367 |
| C12 | C14 | 1.536276 |
| C12 | C17 | 1.530107 |
| C12 | H36 | 1.092041 |
| C13 | C15 | 1.535386 |
| C13 | C18 | 1.531989 |
| C13 | H37 | 1.092938 |
| C14 | H38 | 1.092992 |
| C14 | C16 | 1.528564 |
| C14 | H39 | 1.092752 |
| C15 | C16 | 1.524613 |
| C15 | H40 | 1.092641 |
| C15 | H41 | 1.092407 |
| C16 | H42 | 1.093892 |
| C17 | H44 | 1.092325 |
| C17 | C19 | 1.526621 |
| C17 | H43 | 1.092314 |
| C18 | H46 | 1.092320 |
| C18 | H45 | 1.092466 |
| C18 | C19 | 1.527713 |
| C19 | H48 | 1.091857 |
| C19 | H47 | 1.091238 |
| C20 | C22 | 1.414280 |
| C20 | C23 | 1.383552 |
| C21 | C24 | 1.400068 |
| C22 | C25 | 1.380453 |
| C23 | H49 | 1.080839 |
| C23 | C26 | 1.392507 |
| C24 | H50 | 1.080882 |
| C24 | C28 | 1.373094 |
| C25 | C27 | 1.397567 |
| C25 | H51 | 1.081354 |
| C26 | H52 | 1.080494 |
| C26 | C27 | 1.377736 |
| C27 | C32 | 1.494564 |
| C28 | H53 | 1.081815 |
| C28 | C30 | 1.395691 |
| C29 | H54 | 1.083701 |
| C29 | C30 | 1.383161 |
| C30 | C33 | 1.492528 |
| C31 | H55 | 1.098346 |
| C31 | C34 | 1.514835 |
| C31 | H56 | 1.098277 |
| C34 | C35 | 1.521931 |
| C34 | H57 | 1.092276 |
| C34 | H58 | 1.092219 |
| C35 | H60 | 1.091088 |
| C35 | H59 | 1.091019 |
| C35 | H61 | 1.089216 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65348395 | Eh |
| Nuclear Repulsion | 3766.56372040 | Eh |
| Electronic Energy | -5631.21720434 | Eh |
| One Electron Energy | -10051.58669645 | Eh |
| Two Electron Energy | 4420.36949210 | Eh |
| Potential Energy | -3722.04422090 | Eh |
| Kinetic Energy | 1857.39073695 | Eh |
| Virial Ratio | 2.00391019 | |
| Dispersion correction | -0.030530498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.73135 | -17.93844 | -0.20709 |
| y | 28.82429 | -27.90218 | 0.92211 |
| z | -13.92318 | 13.28815 | -0.63504 |
| μ [Debye] | 2.89414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65348395 | Eh |
| Final Single Point Energy | -1864.68401445 | |
| Nuclear Repulsion | 3766.5637204 | Eh |
| Dispersion correction | -0.030530498 | Eh |
Report data
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