GENERAL INFO
| Title: | /Lv3 Lv3_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/47619 |
| Program: | ADF 2017 |
| Author: | Swart, Marcel |
| Formula: | |
| 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 | -4.6420 | eV |
| Kinetic Energy | 99.0127 | eV |
| Coulomb (Steric+OrbInt) Energy | -55.6836 | eV |
| XC Energy | -5.9508 | eV |
| Total Bonding Energy | -46.7838 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000030330 |
| Orthogonalized Fragments: | 0.00000207357311 |
| SCF: | 0.00000904497001 |
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.35937979 | 0.00000000 | 0.00000000 | 4.14819152 | -0.00000000 | 4.21118827 |
Report data
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