GENERAL INFO
| Title: | adf-pbe0-d3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/314761 |
| Program: | AMS 2022.103 |
| Author: | Vlaisavljevich, Bess |
| Formula: | C24H30B3U |
| 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 | -2.057738 | eV |
| Kinetic Energy | -9.170907 | eV |
| Coulomb (Steric+OrbInt) Energy | 10.080054 | eV |
| XC Energy | -0.383631 | eV |
| Dispersion Energy | -0.406591 | eV |
| Total Bonding Energy | -1.938813 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00001136386567 |
| Orthogonalized Fragments: | 0.00119026638967 |
| SCF: | 0.00120165302777 |
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 |
|---|---|---|---|
| 2.31948289 | -0.04848356 | 0.21685517 | 0.222209 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -25.51054866 | -4.69494948 | 0.22690343 | 11.81515166 | -0.80280425 | 13.69539700 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 3.75975786 |
Timing
| Factor | |
|---|---|
| Cpu | 115.06882600 |
| System | 5.95390800 |
| Elapsed | 124.14543295 |
Input file
Report data
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