GENERAL INFO
| Title: | /EDA ZnL2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320756 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C24H34Br2N8O2Zn |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -6.956709 | eV |
| Kinetic Energy | 10.364121 | eV |
| Coulomb (Steric+OrbInt) Energy | -4.376449 | eV |
| XC Energy | -4.741206 | eV |
| Dispersion Energy | -0.951527 | eV |
| Total Bonding Energy | -6.661770 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00618817659554 |
| Orthogonalized Fragments: | 0.00620025939570 |
| SCF: | 0.00621441390585 |
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 |
|---|---|---|---|
| -0.00000126 | 0.00000011 | 2.15503419 | 2.155034 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 45.51475660 | -57.83056041 | 0.00001871 | -21.15238618 | 0.00001284 | -24.36237042 |
Timing
| Factor | |
|---|---|
| Cpu | 111.61509400 |
| System | 3.01878500 |
| Elapsed | 118.40594792 |
Input file
Report data
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