GENERAL INFO
| Title: | 1Br_QTAIM |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479181 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C16H14Br2CuF4O4 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBE0 0.5 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -233.550684 | eV |
| Kinetic Energy | 349.544426 | eV |
| Coulomb (Steric+OrbInt) Energy | -96.797813 | eV |
| XC Energy | -384.673104 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -365.477175 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000003974 |
| Orthogonalized Fragments: | 0.00031171644836 |
| SCF: | 0.00035663749613 |
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.00000053 | -0.41248596 | 0.00000041 | 0.412486 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.06807695 | 0.00000432 | 4.03439803 | -7.54835641 | 0.00000971 | 9.61643337 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75378506 |
Timing
| Factor | |
|---|---|
| Cpu | 3230.51509000 |
| System | 30.72483600 |
| Elapsed | 3269.04730797 |
Input file
Report data
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