GENERAL INFO
| Title: | /1V/V_BP_H2O/V_III V_III |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6086 |
| Program: | ADF 2016 |
| Author: | González Fabra, Joan |
| Formula: | C 21 H 14 Cl 6 N 1 O 4 V 1 |
| Calculation type: | Geometry optimization (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: |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -279.4837 | eV |
| Kinetic Energy | 263.9652 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.7957 | eV |
| XC Energy | -283.5698 | eV |
| Solvation | -0.7890 | eV |
| Dispersion Energy | -1.3603 | eV |
| Total Bonding Energy | -300.4420 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000008756 |
| Orthogonalized Fragments: | 0.00001530503104 |
| SCF: | 0.00000821705482 |
MOs / SFO gross populations
AllHomo/Lumo range:
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.98193740 | -11.90181778 | 0.87191243 | 16.28501749 | -8.23081191 | -5.30308009 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.01477 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 8.206415 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.083 | 37.824 | 113.813 | 196.721 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 206.643 | 208.420 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 110.837 | 116.798 | |
| G (kJ.mol-1 // kcal.mol-1) | -28359.1 // -6778 |
Report data
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