GENERAL INFO
| Title: | /PrYb PrYb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1696 |
| Program: | ADF 2013 |
| Author: | González Fabra, Joan |
| Formula: | C 50 H 34 N 5 O 19 Pr 1 Yb 1 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.23 |
| System | 0.08 |
| Elapsed | 0.49 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.28 |
| System | 0.08 |
| Elapsed | 0.43 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.54 |
| System | 0.09 |
| Elapsed | 0.71 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.26 |
| System | 0.09 |
| Elapsed | 0.41 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.29 |
| System | 0.08 |
| Elapsed | 0.44 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.52 |
| System | 0.07 |
| Elapsed | 0.65 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -688.2825 | eV |
| Kinetic Energy | 574.4760 | eV |
| Coulomb (Steric+OrbInt) Energy | 64.8018 | eV |
| XC Energy | -698.8863 | eV |
| Total Bonding Energy | -747.8910 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00020300787950 |
| Orthogonalized Fragments: | 0.00673345867043 |
| SCF: | 0.11230713316291 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 441.74282699 | 110.96043731 | 269.72884316 | 230.34268569 | -327.47500501 | -672.08551268 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000 | 3.76153 |
Timing
| Factor | |
|---|---|
| Cpu | 115998.77 |
| System | 5006.49 |
| Elapsed | 121429.20 |
Input file
Report data
This HTML file
