GENERAL INFO
| Title: | /EDA ZnL-2NCO |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320755 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C14H17BrN6O3Zn |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -18.618135 | eV |
| Kinetic Energy | 10.465865 | eV |
| Coulomb (Steric+OrbInt) Energy | -5.044096 | eV |
| XC Energy | -4.151850 | eV |
| Dispersion Energy | -0.554936 | eV |
| Total Bonding Energy | -17.903153 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00384476805285 |
| Orthogonalized Fragments: | 0.00385699224643 |
| SCF: | 0.00385838831865 |
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 |
|---|---|---|---|
| -3.11134601 | -8.08191920 | 0.29152373 | 8.087175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.36291310 | -76.69100078 | -119.25532837 | -87.31495891 | -252.86768266 | 103.67787201 |
Timing
| Factor | |
|---|---|
| Cpu | 50.97727400 |
| System | 2.03799900 |
| Elapsed | 55.24057412 |
Input file
Report data
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