GENERAL INFO
| Title: | /FDL/Zn-L-2NCO Zn-L-2NCO-p |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320747 |
| Program: | AMS 2023.104 |
| Author: | Zlatar, Matija |
| Formula: | C14H17BrN6O3Zn |
| Calculation type: | Single point (Solvation) |
| Method(s): | DFT |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | -1 |
| Multiplicity: | 2 |
| Spin polarization: | 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: | 1257.72478894 | |
| COSMO surface volume: | 2556.02504034 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -222.306786 | eV |
| Kinetic Energy | 314.193299 | eV |
| Coulomb (Steric+OrbInt) Energy | -81.108943 | eV |
| XC Energy | -381.659944 | eV |
| Solvation | -4.508194 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -375.390579 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000007686643 |
| Orthogonalized Fragments: | 0.00248584837257 |
| SCF: | 0.00195746879854 |
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 |
|---|---|---|---|
| -10.28016449 | -19.88876563 | -15.96048895 | 25.500984 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 140.00102008 | -194.78517003 | -292.05139109 | -64.66549840 | -555.47608544 | -75.33552168 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 0.75000000 | 0.76929338 |
Timing
| Factor | |
|---|---|
| Cpu | 469.85881700 |
| System | 6.65164300 |
| Elapsed | 477.66226697 |
Input file
Report data
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