GENERAL INFO
| Title: | /B3LYP/PrLu_NoLigands/Exp Exp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8743 |
| Program: | ADF 2017 |
| Author: | González Fabra, Joan |
| Formula: | C 45 H 27 Lu 1 N 3 O 15 Pr 1 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -596.8184 | eV |
| Kinetic Energy | 684.2811 | eV |
| Coulomb (Steric+OrbInt) Energy | -109.5705 | eV |
| XC Energy | -724.0937 | eV |
| Total Bonding Energy | -746.2015 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000130731308 |
| Orthogonalized Fragments: | 0.00007191154382 |
| SCF: | 0.00003394603524 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -53.35511329 | 27.68352829 | 14.01496743 | 34.14354206 | -52.06709738 | 19.21157123 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.00217 |
Report data
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