GENERAL INFO
| Title: | 1oF-m(solv)_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250885 |
| 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 | -235.8436 | eV |
| Kinetic Energy | 631.0241 | eV |
| Coulomb (Steric+OrbInt) Energy | -345.0161 | eV |
| XC Energy | -291.6904 | eV |
| Solvation | -0.1442 | eV |
| Total Bonding Energy | -374.5874 | 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 |
|---|---|---|---|---|---|
| 17.26186921 | 24.17246559 | 2.03591995 | -10.84962871 | -4.18108831 | -6.41224049 |
Timing
| Factor | |
|---|---|
| Cpu | 643.52 |
| System | 28.11 |
| Elapsed | 717.92 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(22) | 108.602 | 461.777 | 3.981 | 574.360 |
Report data
This HTML file
