GENERAL INFO
| Title: | /MnII mn-hs-opt-cosmo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471893 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C12H14MnN8S4 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( 5. 1. 2 ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 6 |
| Spin polarization: | 5 |
Solvation input
| Solvent name: | DMSO | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.04000 | Å |
| Dielectric Constant (EPSL) | 46.70000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 1244.93689475 | |
| COSMO surface volume: | 2755.63369979 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -222.195634 | eV |
| Kinetic Energy | 232.679867 | eV |
| Coulomb (Steric+OrbInt) Energy | -21.477739 | eV |
| XC Energy | -227.022602 | eV |
| Solvation | -1.047911 | eV |
| Dispersion Energy | -1.956626 | eV |
| Total Bonding Energy | -241.020637 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006332907 |
| Orthogonalized Fragments: | 0.00013088963419 |
| SCF: | 0.00015846629424 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.01323189 | 0.60892522 | 2.23530664 | 2.316762 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.94275069 | -10.49136092 | -64.53892308 | -19.65413634 | 23.07796962 | 104.59688704 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 8.75000000 | 8.75942139 |
Timing
| Factor | |
|---|---|
| Cpu | 15634.54010800 |
| System | 57.44979800 |
| Elapsed | 15941.25152516 |
Input file
Report data
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