GENERAL INFO
| Title: | PTc(IV)2W10O40_open-shell |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108179 |
| Program: | AMS 2021.101 |
| Author: | Hosseini, Farzaneh |
| Formula: | O40PTc2W10 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -7 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1801.73308489 | |
| COSMO surface volume: | 5138.42919354 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -399.788725 | eV |
| Kinetic Energy | 407.557315 | eV |
| Coulomb (Steric+OrbInt) Energy | 1.075970 | eV |
| XC Energy | -423.632512 | eV |
| Solvation | -57.965668 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -472.753628 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074503 |
| Orthogonalized Fragments: | 0.00058917536721 |
| SCF: | 0.00018098603220 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.38736775 | -60.86957362 | -115.18527098 | 130.279514 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1088.58416882 | -283.73251440 | -536.49249061 | 482.86836549 | -1491.89598187 | -1571.45253431 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000000 | 2.99890471 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.768047 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.548159 | 41.792140 | 226.311340 | 317.657914 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 124.072128 | 125.849587 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 221.630118 | 227.591460 | |
| G (kJ.mol-1 // kcal.mol-1) | -45481 // -10870.2 |
Timing
| Factor | |
|---|---|
| Cpu | 82816.29569500 |
| System | 498.59916000 |
| Elapsed | 85482.14360881 |
Input file
Report data
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