GENERAL INFO
| Title: | molecule2i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494456 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | CHHgO |
| Calculation type: | Geometry optimization NMR (Phase gas) |
| Method(s): | DFT ( PBE0 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(LIN) |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -19.701998 | eV |
| Kinetic Energy | 13.883971 | eV |
| Coulomb (Steric+OrbInt) Energy | 4.864795 | eV |
| XC Energy | -14.090988 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -15.044220 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00008500563094 |
| Orthogonalized Fragments: | 0.00015069039952 |
| SCF: | 0.00017933787705 |
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 | -0.76949402 | 0.769494 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.01598745 | -0.00000000 | -0.00000000 | -3.01598745 | 0.00000000 | 6.03197490 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Hg(1) | -1743.860 | 9919.620 | 8175.760 | |
| H(2) | -1.309 | 27.239 | 25.930 | |
| C(3) | -236.941 | 261.848 | 24.907 | |
| O(4) | -458.747 | 391.834 | -66.912 |
Timing
| Factor | |
|---|---|
| Cpu | 1415.58643000 |
| System | 491.34548300 |
| Elapsed | 1909.44271517 |
Input file
Report data
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