GENERAL INFO
| Title: | Fe(Cp)2-_D5d |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1229 |
| Program: | ADF 2013 |
| Author: | Vlahovic, Filip |
| Formula: | C 10 H 10 Fe 1 |
| Calculation type: | Geometry optimization (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 | 0.10 |
| System | 0.04 |
| Elapsed | 0.19 |
Input file
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 | 0.14 |
| System | 0.05 |
| Elapsed | 0.25 |
Input file
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 | 0.20 |
| System | 0.04 |
| Elapsed | 0.31 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -125.7015 | eV |
| Kinetic Energy | 122.1465 | eV |
| Coulomb (Steric+OrbInt) Energy | -4.3219 | eV |
| XC Energy | -127.3463 | eV |
| Total Bonding Energy | -135.2232 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00002409356037 |
| Orthogonalized Fragments: | 0.00127302027538 |
| SCF: | 0.00061289478929 |
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 | 4.51607963 |
| quad-xy | 0.00000000 |
| quad-xz | 0.00000000 |
| quad-yy | 4.51607963 |
| quad-yz | 0.00000000 |
| quad-zz | -9.03215926 |
Timing
| Factor | |
|---|---|
| Cpu | 5.76 |
| System | 0.44 |
| Elapsed | 6.65 |
Input file
Report data
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