GENERAL INFO
| Title: | x-ray_packing |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/65748 |
| Program: | AMS 2021.101 |
| Author: | Nicaso, Marco |
| Formula: | C136H88Cl2Fe2N8 |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 11 |
| Spin polarization: | 10 |
Solvation input
| Solvent name: | Dichloromethane | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.94000 | Å |
| Dielectric Constant (EPSL) | 8.90000 | |
| 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: | 5323.19171757 | |
| COSMO surface volume: | 15756.61618872 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1467.253721 | eV |
| Kinetic Energy | 1987.224042 | eV |
| Coulomb (Steric+OrbInt) Energy | -421.101999 | eV |
| XC Energy | -1657.729358 | eV |
| Solvation | -1.204975 | eV |
| Dispersion Energy | -10.890041 | eV |
| Total Bonding Energy | -1570.956042 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000087771 |
| Orthogonalized Fragments: | 0.00076926859353 |
| SCF: | 0.00108892750490 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.11379786 | -3.34281266 | -0.39396850 | 3.365948 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 203.01774251 | -45.86884672 | 10.37051727 | -396.10811436 | -135.11061076 | 193.09037185 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 30.00000000 | 30.01415003 |
Timing
| Factor | |
|---|---|
| Cpu | 1641.53458900 |
| System | 22.40940000 |
| Elapsed | 1708.51520801 |
Input file
Report data
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