Title: | opt_c2-lithf_0_6_inp |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3624 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C37H81FeLiN5O3Si3 |
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 | -495.8014 | eV |
Kinetic Energy | 639.6247 | eV |
Coulomb (Steric+OrbInt) Energy | -196.0638 | eV |
XC Energy | -675.4425 | eV |
Solvation | -0.1202 | eV |
Dispersion Energy | -4.4321 | eV |
Total Bonding Energy | -732.2353 | eV |
Sum-of-Fragments: | 0.00000000037055 |
Orthogonalized Fragments: | 0.00073150275181 |
SCF: | 0.00072531980284 |
quad-xx | -10.89548890 |
quad-xy | 0.00067779 |
quad-xz | 0.00154514 |
quad-yy | -10.88481113 |
quad-yz | -0.00360184 |
quad-zz | 21.78030002 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 8.75000 | 8.76297 |
Factor | |
---|---|
Cpu | 5626.29 |
System | 21.87 |
Elapsed | 5652.56 |