GENERAL INFO
| Title: | /Water/SP Zn-2L_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320805 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C24H34Br2N8O2Zn |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(2) |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| 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: | 1801.35552828 | |
| COSMO surface volume: | 4079.10151747 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -353.519217 | eV |
| Kinetic Energy | 486.797263 | eV |
| Coulomb (Steric+OrbInt) Energy | -132.997941 | eV |
| XC Energy | -583.917292 | eV |
| Solvation | -6.048359 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -589.685536 | eV |
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 |
|---|---|---|---|
| 0.00000000 | 0.00000000 | 3.27879793 | 3.278798 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 15.33290491 | -52.04038324 | 0.00000000 | -18.22934112 | 0.00000000 | 2.89643621 |
Timing
| Factor | |
|---|---|
| Cpu | 2584.00593700 |
| System | 21.11830400 |
| Elapsed | 2605.43632889 |
Input file
Report data
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