Title: | /monocopper monoCu_C1_frq |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3485 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C18H18CuN6O2 |
Calculation type: | Single point (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Temperature | 298.150000 K |
Pressure | 1.000000 atm |
Charge: | 1 |
Multiplicity: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 2.76000 | Å |
Dielectric Constant (EPSL) | 37.50000 | |
COSMO equation is solved iteratively- | conjugate-gradient | |
Maximun of Iterations for Charges (NCIX) | 1000 | |
Criterion for Charge convergence (CCNV) | 1.0E-10 | |
Geometry-dependent empirical factor | 0.00000 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -254.8416 | eV |
Kinetic Energy | 252.8197 | eV |
Coulomb (Steric+OrbInt) Energy | -21.6155 | eV |
XC Energy | -262.6045 | eV |
Solvation | -1.8019 | eV |
Dispersion Energy | -1.2022 | eV |
Total Bonding Energy | -289.2458 | eV |
Sum-of-Fragments: | 0.00000000008991 |
Orthogonalized Fragments: | 0.00026175171828 |
SCF: | 0.00038896692687 |
quad-xx | 16.45773464 |
quad-xy | 4.37771834 |
quad-xz | -1.48445039 |
quad-yy | -6.97009110 |
quad-yz | 8.31467636 |
quad-zz | -9.48764354 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.00484 |
Zero-point | 9.203603 | eV |
Factor | |
---|---|
Cpu | 7226.67 |
System | 825.72 |
Elapsed | 8480.14 |
Type | Value | Units |
---|---|---|
Electrostatic Energy | -254.8416 | eV |
Kinetic Energy | 250.5960 | eV |
Coulomb (Steric+OrbInt) Energy | -19.9100 | eV |
XC Energy | -262.1624 | eV |
Solvation | -1.8622 | eV |
Dispersion Energy | -1.2022 | eV |
Total Bonding Energy | -289.3824 | eV |
Sum-of-Fragments: | 0.00000000008991 |
Orthogonalized Fragments: | 0.00026175171828 |
SCF: | 0.00038845190671 |
quad-xx | 18.12967207 |
quad-xy | 5.45994336 |
quad-xz | -0.29987513 |
quad-yy | -7.39962890 |
quad-yz | 8.22497414 |
quad-zz | -10.73004318 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.38201 |
Zero-point | 9.203603 | eV |
Temp | Transl | Rotat | Vibrat | Total | |
---|---|---|---|---|---|
298.15 | Entropy (cal.mol-1.K-1): | 43.946 | 35.192 | 77.417 | 156.555 |
Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 224.609 | 226.386 | |
Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 83.006 | 88.967 | |
G (kJ.mol-1 // kcal.mol-1) | -27166.8 // -6493 |
Factor | |
---|---|
Cpu | 478.48 |
System | 71.83 |
Elapsed | 581.88 |