Title: | opt_int1a_0_1 |
Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4716 |
Program: | ADF 2019 |
Author: | Mollfulleda, Rosa |
Formula: | C35H36N3NiO |
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: | 1 |
Spin polarization: | 0 |
Division Level for Surface Triangles (NDIV) | 3 | |
Final Division Level for Triangles (NFDIV) | 1 | |
Radius of the Solvent (RSOL) | 3.13000 | Å |
Dielectric Constant (EPSL) | 37.00000 | |
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 | -403.7268 | eV |
Kinetic Energy | 423.2636 | eV |
Coulomb (Steric+OrbInt) Energy | -58.7480 | eV |
XC Energy | -441.3396 | eV |
Solvation | -1.5876 | eV |
Dispersion Energy | -2.3029 | eV |
Total Bonding Energy | -484.4413 | eV |
Sum-of-Fragments: | 0.00000000023609 |
Orthogonalized Fragments: | 0.00041403982699 |
SCF: | 0.00070409159342 |
quad-xx | 24.16433532 |
quad-xy | -6.02308800 |
quad-xz | -0.78081584 |
quad-yy | -22.66511578 |
quad-yz | 4.21904750 |
quad-zz | -1.49921954 |
exact | expectation value | |
---|---|---|
Total S2 (S squared) | 0.00000 | 0.00000 |
Factor | |
---|---|
Cpu | 2163.20 |
System | 7.57 |
Elapsed | 2179.19 |