Title: | Ru(II)BnTPEN |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4744 |
Program: | ADF 2019 |
Author: | Ahsan, Faiza |
Formula: | C29H32N6Ru |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 2 |
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 | -368.3526 | eV |
Kinetic Energy | 373.6700 | eV |
Coulomb (Steric+OrbInt) Energy | -40.4589 | eV |
XC Energy | -390.9798 | eV |
Solvation | -5.5528 | eV |
Dispersion Energy | -1.9727 | eV |
Total Bonding Energy | -433.6470 | eV |
Sum-of-Fragments: | 0.00000000010064 |
Orthogonalized Fragments: | 0.00045738698160 |
SCF: | 0.00059977630065 |
quad-xx | 1.62417995 |
quad-xy | 4.74613077 |
quad-xz | 1.32594786 |
quad-yy | -0.94374922 |
quad-yz | 6.68894358 |
quad-zz | -0.68043073 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | -0.00000 |
Factor | |
---|---|
Cpu | 1905.58 |
System | 4.61 |
Elapsed | 1915.93 |