Title: | opt_c3_0_6_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3618 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C24H57FeN4Si3 |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
Multiplicity: | 6 |
Spin polarization: | 5 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.18000 | Å |
Dielectric Constant (EPSL) | 7.58000 | |
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 | -326.3036 | eV |
Kinetic Energy | 430.4724 | eV |
Coulomb (Steric+OrbInt) Energy | -139.0272 | eV |
XC Energy | -454.2773 | eV |
Solvation | -0.0166 | eV |
Dispersion Energy | -2.7563 | eV |
Total Bonding Energy | -491.9086 | eV |
Sum-of-Fragments: | 0.00000000034668 |
Orthogonalized Fragments: | 0.00054499104981 |
SCF: | 0.00050046854644 |
quad-xx | -8.04930395 |
quad-xy | 2.26586121 |
quad-xz | 3.75302321 |
quad-yy | -5.98392765 |
quad-yz | 2.10384640 |
quad-zz | 14.03323159 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76058 |
Factor | |
---|---|
Cpu | 674.41 |
System | 19.81 |
Elapsed | 706.09 |