GENERAL INFO
| Title: | 2I_2c_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479192 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H28F4I2O8Pd2 |
| 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 | -357.706815 | eV |
| Kinetic Energy | 1297.375327 | eV |
| Coulomb (Steric+OrbInt) Energy | -759.434397 | eV |
| XC Energy | -614.654335 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -770.214714 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004290790 |
| Orthogonalized Fragments: | 0.00107938661405 |
| SCF: | 0.00169490481785 |
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 |
|---|---|---|---|
| 0.00000264 | -0.00014500 | 0.00004329 | 0.000151 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.25200326 | 0.00008500 | 26.96024580 | 16.54960591 | 0.00095672 | -2.29760264 |
NMR Shielding Tensors
| Atom | Paramagnetic () | Diamagnetic () | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| I(1) | 4428.791 | |||
| I(2) | 4436.271 | |||
| F(3) | 316.416 | |||
| F(4) | 316.417 | |||
| F(5) | 316.318 | |||
| F(6) | 316.317 | |||
| C(7) | 37.515 | |||
| C(8) | 109.173 | |||
| C(9) | 37.514 | |||
| C(10) | 37.590 | |||
| C(11) | 109.229 | |||
| C(12) | 37.590 | |||
| C(13) | -9.920 | |||
| C(14) | 166.754 | |||
| C(15) | 85.039 | |||
| C(16) | -9.888 | |||
| C(17) | 168.676 | |||
| C(18) | -9.920 | |||
| C(19) | 166.754 | |||
| C(20) | 85.039 | |||
| C(21) | -9.888 | |||
| C(22) | 168.676 | |||
| C(23) | -10.319 | |||
| C(24) | 167.095 | |||
| C(25) | 85.212 | |||
| C(26) | -9.867 | |||
| C(27) | 168.445 | |||
| C(28) | -10.319 | |||
| C(29) | 167.095 | |||
| C(30) | 85.212 | |||
| C(31) | -9.867 | |||
| C(32) | 168.445 | |||
| Pd(33) | -4258.176 | |||
| Pd(34) | -4260.468 | |||
| O(35) | 119.666 | |||
| O(36) | 107.221 | |||
| O(37) | 119.674 | |||
| O(38) | 107.220 | |||
| O(39) | 102.734 | |||
| O(40) | 125.335 | |||
| O(41) | 102.736 | |||
| O(42) | 125.344 | |||
| H(43) | 25.853 | |||
| H(44) | 29.349 | |||
| H(45) | 29.267 | |||
| H(46) | 29.763 | |||
| H(47) | 29.799 | |||
| H(48) | 29.763 | |||
| H(49) | 29.899 | |||
| H(50) | 25.853 | |||
| H(51) | 29.350 | |||
| H(52) | 29.267 | |||
| H(53) | 29.763 | |||
| H(54) | 29.799 | |||
| H(55) | 29.763 | |||
| H(56) | 29.899 | |||
| H(57) | 25.880 | |||
| H(58) | 29.785 | |||
| H(59) | 29.715 | |||
| H(60) | 30.032 | |||
| H(61) | 29.384 | |||
| H(62) | 29.327 | |||
| H(63) | 29.559 | |||
| H(64) | 25.880 | |||
| H(65) | 29.785 | |||
| H(66) | 29.715 | |||
| H(67) | 30.032 | |||
| H(68) | 29.384 | |||
| H(69) | 29.327 | |||
| H(70) | 29.559 |
Timing
| Factor | |
|---|---|
| Cpu | 3745.64151900 |
| System | 245.08831000 |
| Elapsed | 4001.80277300 |
Input file
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