GENERAL INFO
| Title: | /BP_Opt/PrGd_NoLigands/Inv Inv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8720 |
| Program: | ADF 2017 |
| Author: | González Fabra, Joan |
| Formula: | C 45 H 27 Gd 1 N 3 O 15 Pr 1 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -591.7494 | eV |
| Kinetic Energy | 539.1357 | eV |
| Coulomb (Steric+OrbInt) Energy | 2.9981 | eV |
| XC Energy | -601.1303 | eV |
| Total Bonding Energy | -650.7460 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000035744 |
| Orthogonalized Fragments: | 0.00006854062589 |
| SCF: | 0.00003318699983 |
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 |
|---|---|---|---|---|---|
| -13.47264778 | 43.65763684 | 26.77295777 | 20.44391915 | -45.33294582 | -6.97127137 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 24.75000 | 24.76331 |
Report data
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