GENERAL INFO
| Title: | Ti_d5d_Cp1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1241 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | P 5 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(5H) |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 1 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Quadrupole Moment (Buckingham convention)
| quad-xx | 0.00000000 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 0.00000000 |
| quad-yz | 0.00000000 |
| quad-zz | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.17 |
| System | 0.04 |
| Elapsed | 0.31 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -23.7406 | eV |
| Kinetic Energy | 21.1441 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.9540 | eV |
| XC Energy | -27.4588 | eV |
| Total Bonding Energy | -28.1012 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002013530468 |
| Orthogonalized Fragments: | 0.00109527943408 |
| SCF: | 0.00043198954263 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Quadrupole Moment (Buckingham convention)
| quad-xx | -4.91348746 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | -4.91348746 |
| quad-yz | 0.00000000 |
| quad-zz | 9.82697492 |
Timing
| Factor | |
|---|---|
| Cpu | 1.18 |
| System | 0.09 |
| Elapsed | 1.41 |
Input file
Report data
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