GENERAL INFO
| Title: | complex-2-bare |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472110 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C26H22CuN6O8 |
| Calculation type: | Geometry optimization Frequencies (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 2 |
| Spin polarization: | 1 |
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: | 1847.70790962 | |
| COSMO surface volume: | 3807.04355224 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -378.657816 | eV |
| Kinetic Energy | 375.597070 | eV |
| Coulomb (Steric+OrbInt) Energy | -28.159252 | eV |
| XC Energy | -365.459680 | eV |
| Solvation | -7.860802 | eV |
| Dispersion Energy | -3.584752 | eV |
| Total Bonding Energy | -408.125244 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000006490752 |
| Orthogonalized Fragments: | 0.00165959925012 |
| SCF: | 0.00183324122332 |
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 |
|---|---|---|---|
| 32.38289742 | 32.93624070 | 49.55478934 | 59.501875 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -421.99942813 | 821.22297785 | 1224.63706604 | -298.08455054 | 1188.56868622 | 720.08397868 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75180684 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 12.228978 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 45.105391 | 38.541640 | 161.062891 | 244.709922 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 304.818496 | 306.595955 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 135.906031 | 141.867372 | |
| G (kJ.mol-1 // kcal.mol-1) | -38398.1 // -9177.4 |
Timing
| Factor | |
|---|---|
| Cpu | 25003.62032500 |
| System | 161.88775700 |
| Elapsed | 25480.72381282 |
Input file
Report data
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