GENERAL INFO
| Title: | molecule1i |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494446 |
| Program: | AMS 2024.102 |
| Author: | Komorovsky, Stanislav: Asher, James R: Marek, Radek: Berger, Raphael J F: Blasco Santana, Daniel: Novotny, Jan |
| Formula: | CHAuO |
| 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 | -21.820577 | eV |
| Kinetic Energy | 27.351435 | eV |
| Coulomb (Steric+OrbInt) Energy | -10.810206 | eV |
| XC Energy | -20.904545 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -26.183894 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00006315297900 |
| Orthogonalized Fragments: | 0.00012395931674 |
| SCF: | 0.00016220638262 |
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 | -0.94492302 | 0.944923 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.76701487 | 0.00000000 | -0.00000000 | 0.76701487 | 0.00000000 | -1.53402973 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Au(1) | -3373.070 | 9744.300 | 6371.231 | |
| H(2) | -0.746 | 31.862 | 31.117 | |
| C(3) | -243.383 | 261.109 | 17.726 | |
| O(4) | -403.127 | 395.128 | -7.999 |
Timing
| Factor | |
|---|---|
| Cpu | 1429.09198300 |
| System | 322.48278700 |
| Elapsed | 1754.75427604 |
Input file
Report data
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