GENERAL INFO
| Title: | opt_pFRuCl2_0_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/5095 |
| Program: | ADF 2019 |
| Author: | Mollfulleda, Rosa |
| Formula: | C52H36Cl2F8N8Ru2 |
| Calculation type: | Single point Quild (Solvation) |
| Method(s): | DFT ( S12g-x PBEc ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
Solvation input
| 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 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -660.0776 | eV |
| Kinetic Energy | 626.0411 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.2913 | eV |
| XC Energy | -674.4589 | eV |
| Solvation | -0.9726 | eV |
| Dispersion Energy | -4.1127 | eV |
| Total Bonding Energy | -727.8720 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061997 |
| Orthogonalized Fragments: | 0.00077409878427 |
| SCF: | 0.00109089084517 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -76.88967624 |
| quad-xy | -0.03375068 |
| quad-xz | -0.13274738 |
| quad-yy | 38.44956803 |
| quad-yz | -0.00432439 |
| quad-zz | 38.44010821 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.00000 | 1.00133 |
Timing
| Factor | |
|---|---|
| Cpu | 29398.66 |
| System | 100.40 |
| Elapsed | 29526.31 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -660.0776 | eV |
| Kinetic Energy | 626.6349 | eV |
| Coulomb (Steric+OrbInt) Energy | -14.7897 | eV |
| XC Energy | -674.7632 | eV |
| Solvation | -0.9895 | eV |
| Dispersion Energy | -4.1127 | eV |
| Total Bonding Energy | -728.0978 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000061997 |
| Orthogonalized Fragments: | 0.00077409878427 |
| SCF: | 0.00108116785474 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC spin density (spinA - spinB)
Quadrupole Moment (Buckingham convention)
| quad-xx | -77.66949534 |
| quad-xy | -0.03532990 |
| quad-xz | -0.13620334 |
| quad-yy | 38.83953031 |
| quad-yz | -0.00435402 |
| quad-zz | 38.82996503 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000 | 2.01595 |
Timing
| Factor | |
|---|---|
| Cpu | 12356.25 |
| System | 42.54 |
| Elapsed | 12410.14 |
Report data
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