GENERAL INFO
| Title: | /Pr2 Pr2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1689 |
| Program: | ADF 2013 |
| Author: | González Fabra, Joan |
| Formula: | C 50 H 34 N 5 O 19 Pr 2 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 5 |
| Spin polarization: | 4 |
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 | 0.13 |
| Elapsed | 0.46 |
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 | 0.13 |
| Elapsed | 0.52 |
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 | 0.36 |
| System | 0.10 |
| Elapsed | 0.54 |
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 | 0.14 |
| Elapsed | 0.52 |
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 | 0.30 |
| System | 0.13 |
| Elapsed | 0.53 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -690.5151 | eV |
| Kinetic Energy | 534.3646 | eV |
| Coulomb (Steric+OrbInt) Energy | 101.5912 | eV |
| XC Energy | -698.8112 | eV |
| Total Bonding Energy | -753.3705 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00007515912780 |
| Orthogonalized Fragments: | 0.00662951073678 |
| SCF: | 0.15508676066608 |
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 |
|---|---|---|---|---|---|
| 381.23757726 | -158.57713352 | -410.72605185 | 265.10077165 | -323.91243270 | -646.33834891 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000 | 6.02755 |
Timing
| Factor | |
|---|---|
| Cpu | 9311.47 |
| System | 550.30 |
| Elapsed | 9959.96 |
Input file
Report data
This HTML file
