GENERAL INFO
| Title: | 1pF-m(solv)_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250891 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | C18H30F5INiP2 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 3.28000 | Å |
| Dielectric Constant (EPSL) | 2.30000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -235.6741 | eV |
| Kinetic Energy | 631.0841 | eV |
| Coulomb (Steric+OrbInt) Energy | -345.3695 | eV |
| XC Energy | -291.7106 | eV |
| Solvation | -0.1633 | eV |
| Total Bonding Energy | -374.7507 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.95092185 | 0.00000192 | -0.00000480 | 28.10830878 | -2.56297123 | -13.15738693 |
Timing
| Factor | |
|---|---|
| Cpu | 920.01 |
| System | 69.60 |
| Elapsed | 1033.66 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(5) | 75.711 | 461.784 | 4.429 | 541.924 |
Report data
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