GENERAL INFO
| Title: | adf-pbe0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314782 |
| Program: | AMS 2022.103 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C7H20B3U |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2.191180 | eV |
| Kinetic Energy | -7.469542 | eV |
| Coulomb (Steric+OrbInt) Energy | 8.436309 | eV |
| XC Energy | -0.339128 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1.563540 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | -0.00001108123986 |
| Orthogonalized Fragments: | 0.00058406984868 |
| SCF: | 0.00059686319315 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.37080416 | -0.04737721 | 0.39803570 | 0.400845 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -2.13720538 | 0.15608729 | -0.77322534 | 0.30937677 | -0.65034659 | 1.82782862 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 3.75901841 |
Timing
| Factor | |
|---|---|
| Cpu | 38.60161700 |
| System | 2.91093900 |
| Elapsed | 43.00476003 |
Input file
Report data
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