GENERAL INFO
| Title: | /B3LYP/PrGd_NoLigands/Inv Inv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8736 |
| Program: | ADF 2017 |
| Author: | González Fabra, Joan |
| Formula: | C 45 H 27 Gd 1 N 3 O 15 Pr 1 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( B3LYP == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -595.7170 | eV |
| Kinetic Energy | 702.4777 | eV |
| Coulomb (Steric+OrbInt) Energy | -125.6886 | eV |
| XC Energy | -747.1529 | eV |
| Total Bonding Energy | -766.0807 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000185647291 |
| Orthogonalized Fragments: | 0.00007614315067 |
| SCF: | 0.00003413546545 |
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 |
|---|---|---|---|---|---|
| -15.86078331 | 40.32084420 | 21.56196924 | 21.81229071 | -52.38917400 | -5.95150741 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 24.75000 | 24.75849 |
Report data
This HTML file
