Title: | opt_c1_1_3 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1612 |
Program: | ADF 2019 |
Author: | Swart, Marcel |
Formula: | C19H39F3FeN3O3S |
Calculation type: | Single point Quild (Solvation) |
Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
Core Treatment : | Frozen Orbital(s) |
Symmetry : | NOSYM |
Charge: | 1 |
Multiplicity: | 3 |
Spin polarization: | 2 |
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 | -296.4261 | eV |
Kinetic Energy | 326.3435 | eV |
Coulomb (Steric+OrbInt) Energy | -48.2636 | eV |
XC Energy | -361.2273 | eV |
Solvation | -2.4486 | eV |
Dispersion Energy | -2.4130 | eV |
Total Bonding Energy | -384.4352 | eV |
Sum-of-Fragments: | 0.00000000032438 |
Orthogonalized Fragments: | 0.00045881113634 |
SCF: | 0.00039195726413 |
quad-xx | -5.29769527 |
quad-xy | -15.42705417 |
quad-xz | 3.94379681 |
quad-yy | 0.78682378 |
quad-yz | 1.90839253 |
quad-zz | 4.51087149 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 2.00000 | 2.48462 |
Factor | |
---|---|
Cpu | 3448.21 |
System | 10.03 |
Elapsed | 3457.55 |