GENERAL INFO
| Title: | /EDA ZnL-2OCN |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320753 |
| 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 | -17.018326 | eV |
| Kinetic Energy | 14.931262 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.671174 | eV |
| XC Energy | -4.847718 | eV |
| Dispersion Energy | -0.608149 | eV |
| Total Bonding Energy | -16.214106 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00385615710954 |
| Orthogonalized Fragments: | 0.00387158581904 |
| SCF: | 0.00387643113246 |
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 |
|---|---|---|---|
| -0.95904556 | -6.48292736 | -0.89747522 | 6.544754 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 31.36192190 | -54.14065673 | -71.43163229 | -80.10767001 | -234.93829176 | 48.74574811 |
Timing
| Factor | |
|---|---|
| Cpu | 50.67461200 |
| System | 2.00507300 |
| Elapsed | 54.93261409 |
Input file
Report data
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