GENERAL INFO
| Title: | /THF/CuI-NH3_complexes/L7 L7 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96165 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C53H54CuF6N3 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Tetrahydrofuran | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.18000 | Å |
| Dielectric Constant (EPSL) | 7.58000 | |
| 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: | 2744.71409587 | |
| COSMO surface volume: | 7469.50268575 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -596.908576 | eV |
| Kinetic Energy | 576.640587 | eV |
| Coulomb (Steric+OrbInt) Energy | -27.380404 | eV |
| XC Energy | -666.759802 | eV |
| Solvation | -0.612937 | eV |
| Dispersion Energy | -5.309772 | eV |
| Total Bonding Energy | -720.330910 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000029464 |
| Orthogonalized Fragments: | 0.00026933999098 |
| SCF: | 0.00080697005665 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.65024464 | -0.98658909 | -1.16743665 | 1.528485 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.96352609 | -18.80023914 | -55.95044346 | -4.90623896 | -38.45390567 | 20.86976505 |
Timing
| Factor | |
|---|---|
| Cpu | 3320.29950500 |
| System | 38.68641700 |
| Elapsed | 3421.00506806 |
Input file
Report data
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