GENERAL INFO
| Title: | /BP_Opt/PrGd/Inv/Restart Restart |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8718 |
| Program: | ADF 2017 |
| Author: | González Fabra, Joan |
| Formula: | C 50 H 34 Gd 1 N 5 O 19 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 | -685.7863 | eV |
| Kinetic Energy | 635.6528 | eV |
| Coulomb (Steric+OrbInt) Energy | -4.7465 | eV |
| XC Energy | -707.9042 | eV |
| Total Bonding Energy | -762.7842 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000044882 |
| Orthogonalized Fragments: | 0.00008012677632 |
| SCF: | 0.00003930147968 |
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 |
|---|---|---|---|---|---|
| 2314.80267579 | 1068.69549366 | 1851.85636574 | 892.62371332 | -3336.46144097 | -3207.42638911 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 24.75000 | 24.76259 |
Report data
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