GENERAL INFO
| Title: | 2Br_2c_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479196 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H28Br2F4O8Pd2 |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT ( PBE0 0.5 == Not Default == ) |
| Core Treatment : | Frozen Orbital(s) |
| Hyperfine or Zeeman Interaction : | == Not Default == |
| Symmetry : | NOSYM |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -358.853703 | eV |
| Kinetic Energy | 716.845495 | eV |
| Coulomb (Steric+OrbInt) Energy | -311.285589 | eV |
| XC Energy | -612.975965 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -651.248891 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000016531270 |
| Orthogonalized Fragments: | 0.00220733965950 |
| SCF: | 0.00283535479972 |
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 |
|---|---|---|---|
| -0.00042490 | 0.00004438 | 0.00004644 | 0.000064 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.08153586 | 0.03306459 | 27.17337356 | 4.69092428 | 0.00117375 | -3.60938842 |
NMR Shielding Tensors
| Atom | Paramagnetic () | Diamagnetic () | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Br(1) | 2333.670 | |||
| Br(2) | 2330.512 | |||
| F(3) | 333.447 | |||
| F(4) | 333.463 | |||
| F(5) | 332.965 | |||
| F(6) | 332.950 | |||
| C(7) | 80.279 | |||
| C(8) | 40.170 | |||
| C(9) | 40.220 | |||
| C(10) | 80.466 | |||
| C(11) | 39.668 | |||
| C(12) | 39.618 | |||
| C(13) | -9.591 | |||
| C(14) | 87.103 | |||
| C(15) | 166.978 | |||
| C(16) | -9.534 | |||
| C(17) | 168.015 | |||
| C(18) | -9.446 | |||
| C(19) | 87.266 | |||
| C(20) | 167.400 | |||
| C(21) | -9.503 | |||
| C(22) | 168.425 | |||
| C(23) | -9.982 | |||
| C(24) | 87.271 | |||
| C(25) | 166.462 | |||
| C(26) | -9.375 | |||
| C(27) | 168.771 | |||
| C(28) | -9.917 | |||
| C(29) | 87.382 | |||
| C(30) | 166.866 | |||
| C(31) | -9.266 | |||
| C(32) | 169.183 | |||
| Pd(33) | -4271.425 | |||
| Pd(34) | -4274.640 | |||
| O(35) | 114.408 | |||
| O(36) | 104.844 | |||
| O(37) | 113.949 | |||
| O(38) | 104.260 | |||
| O(39) | 100.400 | |||
| O(40) | 119.495 | |||
| O(41) | 100.302 | |||
| O(42) | 118.814 | |||
| H(43) | 25.949 | |||
| H(44) | 29.461 | |||
| H(45) | 29.823 | |||
| H(46) | 29.342 | |||
| H(47) | 29.766 | |||
| H(48) | 29.880 | |||
| H(49) | 29.755 | |||
| H(50) | 25.937 | |||
| H(51) | 29.517 | |||
| H(52) | 29.834 | |||
| H(53) | 29.239 | |||
| H(54) | 29.826 | |||
| H(55) | 29.906 | |||
| H(56) | 29.673 | |||
| H(57) | 25.972 | |||
| H(58) | 29.772 | |||
| H(59) | 30.004 | |||
| H(60) | 29.657 | |||
| H(61) | 29.452 | |||
| H(62) | 29.671 | |||
| H(63) | 29.468 | |||
| H(64) | 25.958 | |||
| H(65) | 29.828 | |||
| H(66) | 30.037 | |||
| H(67) | 29.583 | |||
| H(68) | 29.507 | |||
| H(69) | 29.680 | |||
| H(70) | 29.362 |
Timing
| Factor | |
|---|---|
| Cpu | 1794.92614800 |
| System | 44.58718400 |
| Elapsed | 1850.10943699 |
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