GENERAL INFO
| Title: | PTc(III)2W10O40_spinpol8 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/108177 |
| 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: | -9 |
| Multiplicity: | 9 |
| Spin polarization: | 8 |
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: | 1811.94379222 | |
| COSMO surface volume: | 5171.97804618 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -391.112599 | eV |
| Kinetic Energy | 403.051250 | eV |
| Coulomb (Steric+OrbInt) Energy | 44.725675 | eV |
| XC Energy | -437.659947 | eV |
| Solvation | -96.354992 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -477.350624 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000074476 |
| Orthogonalized Fragments: | 0.00057266487347 |
| SCF: | 0.00018675523030 |
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 |
|---|---|---|---|
| -27.53034576 | -78.09023260 | -148.31755942 | 167.619160 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 1409.36503614 | -362.99656580 | -690.29085956 | 621.63341463 | -1926.15975833 | -2030.99845077 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 20.00000000 | 20.02432549 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.665899 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.548159 | 41.810965 | 230.446628 | 321.799477 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 122.335100 | 124.112559 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 224.441361 | 230.402703 | |
| G (kJ.mol-1 // kcal.mol-1) | -45937 // -10979.2 |
Timing
| Factor | |
|---|---|
| Cpu | 96732.64941200 |
| System | 541.37783400 |
| Elapsed | 98981.41080284 |
Input file
Report data
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