GENERAL INFO
| Title: | Ti_d5d_f1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1244 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( OPTX PBEc ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | D(5D) |
MOLECULAR INFO
| Charge: | 0 |
| 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 | 0.19 |
| System | 0.05 |
| Elapsed | 0.30 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | 0.0000 | eV |
| Kinetic Energy | -2.6398 | eV |
| Coulomb (Steric+OrbInt) Energy | 15.7412 | eV |
| XC Energy | -8.0579 | eV |
| Total Bonding Energy | 5.0434 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000441147819 |
| Orthogonalized Fragments: | 0.00000441147819 |
| SCF: | 0.00003041536892 |
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 | -3.48520115 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | -3.48520115 |
| quad-yz | 0.00000000 |
| quad-zz | 6.97040231 |
Timing
| Factor | |
|---|---|
| Cpu | 0.71 |
| System | 0.07 |
| Elapsed | 0.86 |
Input file
Report data
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