GENERAL INFO
| Title: | 2I_1c_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479191 |
| 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 | 510.567903 | eV |
| Coulomb (Steric+OrbInt) Energy | -150.726677 | eV |
| XC Energy | -609.579578 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -607.445168 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000004290790 |
| Orthogonalized Fragments: | 0.00107938661408 |
| SCF: | 0.00169704479982 |
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 | -0.00014515 | 0.00004378 | 0.000152 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -14.15661963 | 0.00008285 | 27.01584690 | 16.34597803 | 0.00096717 | -2.18935840 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| I(1) | -1999.113 | 5526.578 | 3527.465 | |
| I(2) | -1993.934 | 5526.578 | 3532.643 | |
| F(3) | -155.621 | 471.864 | 316.243 | |
| F(4) | -155.620 | 471.864 | 316.244 | |
| F(5) | -155.730 | 471.864 | 316.134 | |
| F(6) | -155.731 | 471.864 | 316.134 | |
| C(7) | -207.307 | 243.069 | 35.762 | |
| C(8) | -180.147 | 254.074 | 73.927 | |
| C(9) | -207.307 | 243.069 | 35.761 | |
| C(10) | -207.219 | 243.068 | 35.848 | |
| C(11) | -180.105 | 254.075 | 73.970 | |
| C(12) | -207.219 | 243.068 | 35.849 | |
| C(13) | -261.002 | 249.159 | -11.842 | |
| C(14) | -59.628 | 224.375 | 164.747 | |
| C(15) | -157.404 | 242.384 | 84.980 | |
| C(16) | -261.941 | 250.105 | -11.836 | |
| C(17) | -58.126 | 224.280 | 166.154 | |
| C(18) | -261.002 | 249.159 | -11.843 | |
| C(19) | -59.629 | 224.375 | 164.746 | |
| C(20) | -157.404 | 242.384 | 84.979 | |
| C(21) | -261.941 | 250.105 | -11.836 | |
| C(22) | -58.126 | 224.280 | 166.154 | |
| C(23) | -262.314 | 250.105 | -12.209 | |
| C(24) | -59.742 | 224.280 | 164.539 | |
| C(25) | -157.233 | 242.384 | 85.151 | |
| C(26) | -261.009 | 249.159 | -11.849 | |
| C(27) | -57.923 | 224.375 | 166.452 | |
| C(28) | -262.314 | 250.105 | -12.209 | |
| C(29) | -59.742 | 224.280 | 164.539 | |
| C(30) | -157.234 | 242.384 | 85.150 | |
| C(31) | -261.009 | 249.159 | -11.849 | |
| C(32) | -57.923 | 224.375 | 166.452 | |
| Pd(33) | -9601.564 | 4544.828 | -5056.736 | |
| Pd(34) | -9601.763 | 4544.828 | -5056.935 | |
| O(35) | -293.638 | 397.695 | 104.057 | |
| O(36) | -304.155 | 395.460 | 91.306 | |
| O(37) | -293.630 | 397.695 | 104.066 | |
| O(38) | -304.156 | 395.460 | 91.305 | |
| O(39) | -308.734 | 395.460 | 86.727 | |
| O(40) | -287.852 | 397.695 | 109.842 | |
| O(41) | -308.732 | 395.460 | 86.729 | |
| O(42) | -287.843 | 397.695 | 109.852 | |
| H(43) | -5.355 | 31.290 | 25.934 | |
| H(44) | 1.680 | 27.650 | 29.330 | |
| H(45) | 1.614 | 27.637 | 29.251 | |
| H(46) | 0.944 | 28.766 | 29.710 | |
| H(47) | 2.131 | 27.626 | 29.756 | |
| H(48) | 1.979 | 27.751 | 29.731 | |
| H(49) | 0.929 | 28.869 | 29.798 | |
| H(50) | -5.355 | 31.290 | 25.934 | |
| H(51) | 1.680 | 27.650 | 29.330 | |
| H(52) | 1.614 | 27.637 | 29.251 | |
| H(53) | 0.944 | 28.766 | 29.710 | |
| H(54) | 2.131 | 27.626 | 29.756 | |
| H(55) | 1.979 | 27.751 | 29.731 | |
| H(56) | 0.929 | 28.869 | 29.798 | |
| H(57) | -5.330 | 31.290 | 25.959 | |
| H(58) | 2.118 | 27.626 | 29.743 | |
| H(59) | 1.933 | 27.751 | 29.684 | |
| H(60) | 1.061 | 28.869 | 29.930 | |
| H(61) | 1.711 | 27.650 | 29.361 | |
| H(62) | 1.670 | 27.637 | 29.307 | |
| H(63) | 0.743 | 28.766 | 29.509 | |
| H(64) | -5.330 | 31.290 | 25.959 | |
| H(65) | 2.118 | 27.626 | 29.743 | |
| H(66) | 1.933 | 27.751 | 29.684 | |
| H(67) | 1.062 | 28.869 | 29.931 | |
| H(68) | 1.711 | 27.650 | 29.361 | |
| H(69) | 1.670 | 27.637 | 29.307 | |
| H(70) | 0.743 | 28.766 | 29.509 |
Timing
| Factor | |
|---|---|
| Cpu | 1998.25095000 |
| System | 11.62342900 |
| Elapsed | 2011.60879803 |
Input file
Report data
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