GENERAL INFO
| Title: | /MnII mn-is-opt-cosmo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471896 |
| 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: | 4 |
| Spin polarization: | 3 |
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: | 1216.77166409 | |
| COSMO surface volume: | 2723.15716409 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -226.161068 | eV |
| Kinetic Energy | 231.147369 | eV |
| Coulomb (Steric+OrbInt) Energy | -17.623038 | eV |
| XC Energy | -224.930676 | eV |
| Solvation | -0.940752 | eV |
| Dispersion Energy | -1.958329 | eV |
| Total Bonding Energy | -240.466492 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006332924 |
| Orthogonalized Fragments: | 0.00013839089538 |
| SCF: | 0.00015879178860 |
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 |
|---|---|---|---|
| -3.20099629 | 0.82092383 | 0.73004738 | 1.098583 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -41.23422735 | 3.20409775 | -79.36197133 | -5.70907309 | 31.60620293 | 46.94330044 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 3.75000000 | 4.20538146 |
Timing
| Factor | |
|---|---|
| Cpu | 6063.63556600 |
| System | 31.90589100 |
| Elapsed | 6411.63492680 |
Input file
Report data
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