GENERAL INFO
| Title: | /bulding_blocks/graphene/small small |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95041 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C42H18 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -427.117566 | eV |
| Kinetic Energy | 379.349863 | eV |
| Coulomb (Steric+OrbInt) Energy | 27.754380 | eV |
| XC Energy | -415.930015 | eV |
| Dispersion Energy | -4.744426 | eV |
| Total Bonding Energy | -440.687762 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000012426 |
| Orthogonalized Fragments: | 0.00005018164735 |
| SCF: | 0.00004751677244 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00007101 | 0.00008792 | -0.00000010 | 0.000088 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 24.06017153 | 0.00027739 | -0.00045940 | 24.34618418 | 0.00056795 | -48.40635571 |
Timing
| Factor | |
|---|---|
| Cpu | 1584.53902700 |
| System | 11.78473600 |
| Elapsed | 1620.96842217 |
Input file
Report data
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