GENERAL INFO
| Title: | /SpinOrbit/LaPr_NoLigands/Inv Inv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8758 |
| Program: | ADF 2017 |
| Author: | González Fabra, Joan |
| Formula: | C 45 H 27 La 1 N 3 O 15 Pr 1 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -589.4483 | eV |
| Kinetic Energy | 1751.3875 | eV |
| Coulomb (Steric+OrbInt) Energy | -954.0732 | eV |
| XC Energy | -597.2705 | eV |
| Total Bonding Energy | -871.9179 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000154054397 |
| Orthogonalized Fragments: | 0.00007441893823 |
| SCF: | 0.00006628953611 |
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.48131221 | 31.36411116 | 9.07911924 | 24.10510730 | -57.06950461 | -6.62379509 |
Report data
This HTML file
