GENERAL INFO
| Title: | complex-1-monomer |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472108 |
| Program: | AMS 2022.102 |
| Author: | Zlatar, Matija |
| Formula: | C13H11Cl2CuN3O4 |
| 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: | 0 |
| 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: | 1162.71750379 | |
| COSMO surface volume: | 2270.62153371 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -194.558587 | eV |
| Kinetic Energy | 205.949316 | eV |
| Coulomb (Steric+OrbInt) Energy | -28.055150 | eV |
| XC Energy | -195.816531 | eV |
| Solvation | -1.650507 | eV |
| Dispersion Energy | -1.987126 | eV |
| Total Bonding Energy | -216.118592 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000005118136 |
| Orthogonalized Fragments: | 0.00111237529348 |
| SCF: | 0.00108052972817 |
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 |
|---|---|---|---|
| 0.11609431 | -5.34321056 | 0.27591605 | 5.350330 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.61262279 | -15.33884180 | -24.74197207 | 7.19337889 | -1.00183773 | 9.41924391 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.75150445 |
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 6.173091 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 43.894297 | 35.780598 | 88.673383 | 168.348278 |
| Internal Energy (kcal.mol-1): | 0.888729 | 0.888729 | 155.150270 | 156.927728 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.980671 | 2.980671 | 75.150551 | 81.111892 | |
| G (kJ.mol-1 // kcal.mol-1) | -20403.2 // -4876.5 |
Timing
| Factor | |
|---|---|
| Cpu | 8226.23839700 |
| System | 64.42203900 |
| Elapsed | 8354.20439005 |
Input file
Report data
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