Title: | opt_c-stilbeneO_0_1_2219685_out |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4941 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C14H12O |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( 4. 2. 1 ) |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 0 |
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 | -144.9547 | eV |
Kinetic Energy | 165.3126 | eV |
Coulomb (Steric+OrbInt) Energy | -33.4989 | eV |
XC Energy | -154.9873 | eV |
Solvation | -0.1992 | eV |
Dispersion Energy | -1.0079 | eV |
Total Bonding Energy | -169.3353 | eV |
Sum-of-Fragments: | 0.00000000132225 |
Orthogonalized Fragments: | 0.00016054445400 |
SCF: | 0.00026828026434 |
quad-xx | -1.71096385 |
quad-xy | -0.92806963 |
quad-xz | 1.75444086 |
quad-yy | -1.46251111 |
quad-yz | -9.32040320 |
quad-zz | 3.17347496 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | -0.00000 |
Factor | |
---|---|
Cpu | 56.15 |
System | 1.84 |
Elapsed | 58.99 |