GENERAL INFO
| Title: | 2Br_2c_reduced_coupling_constant |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479197 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C16H14Br2F4O4Pd |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 0.5 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -222.970703 | eV |
| Kinetic Energy | 423.952935 | eV |
| Coulomb (Steric+OrbInt) Energy | -170.231483 | eV |
| XC Energy | -367.643479 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -385.101003 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000015653759 |
| Orthogonalized Fragments: | 0.00189703509430 |
| SCF: | 0.00228478994123 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00082359 | -0.48601043 | 0.00009567 | 0.486010 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.42835484 | -3.25597233 | 11.07263120 | -8.17454307 | 0.00207734 | 3.74618824 |
Timing
| Factor | |
|---|---|
| Cpu | 821.27746200 |
| System | 25.44847300 |
| Elapsed | 851.41512084 |
Input file
Report data
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