GENERAL INFO
| Title: | snap-3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195059 |
| Program: | ADF 2019 |
| Author: | Castro, Abril |
| Formula: | C42H78Ir6N16O2 |
| Calculation type: | Single point NMR (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 2 |
| Multiplicity: | 1 |
Solvation input
| 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-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -752.7278 | eV |
| Kinetic Energy | 23744.5929 | eV |
| Coulomb (Steric+OrbInt) Energy | -17678.0986 | eV |
| XC Energy | -872.2759 | eV |
| Solvation | -4.4553 | eV |
| Total Bonding Energy | -5285.1702 | 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 |
|---|---|---|---|---|---|
| 42.00492129 | 2153.97475489 | 2147.90920217 | 28.11968698 | 2226.95735869 | -70.12460827 |
Timing
| Factor | |
|---|---|
| Cpu | 12011.50 |
| System | 220.87 |
| Elapsed | 12561.24 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic () | Diamagnetic () | Spin-orbit () | Total () |
|---|---|---|---|---|
| H(7) | ||||
| H(10) | ||||
| H(8) | ||||
| H(9) | ||||
| H(14) | ||||
| H(17) | ||||
| H(11) | ||||
| H(16) | ||||
| H(15) | ||||
| H(20) | ||||
| H(13) | ||||
| H(18) | ||||
| H(12) | ||||
| H(19) |
Report data
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