GENERAL INFO
| Title: | molecule2a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494448 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | HFHg |
| Calculation type: | Geometry optimization NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(LIN) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -7.327514 | eV |
| Kinetic Energy | 8.152391 | eV |
| Coulomb (Steric+OrbInt) Energy | 0.028798 | eV |
| XC Energy | -10.468616 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -9.614941 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00008412573675 |
| Orthogonalized Fragments: | 0.00013431822692 |
| SCF: | 0.00014604467419 |
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 | 1.17791272 | 1.177913 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.21229876 | 0.00000000 | 0.00000000 | 3.21229876 | 0.00000000 | -6.42459752 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -2099.430 | 9921.249 | 7821.819 | |
| H(2) | -0.312 | 29.544 | 29.232 | |
| F(3) | -109.842 | 475.405 | 365.563 |
Timing
| Factor | |
|---|---|
| Cpu | 1066.10104000 |
| System | 109.93248200 |
| Elapsed | 1178.66784596 |
Input file
Report data
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