GENERAL INFO
| Title: | 2Br_1c_nmr |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479195 |
| 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 | 538.867567 | eV |
| Coulomb (Steric+OrbInt) Energy | -177.604164 | eV |
| XC Energy | -611.631621 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -609.221921 | 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: | 0.00283642043487 |
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 |
|---|---|---|---|
| -0.00042520 | 0.00004437 | 0.00004618 | 0.000064 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1.06555566 | 0.03307176 | 27.21191915 | 4.66067775 | 0.00118719 | -3.59512209 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Br(1) | -984.083 | 3120.210 | 2136.127 | |
| Br(2) | -986.774 | 3120.210 | 2133.436 | |
| F(3) | -141.181 | 472.161 | 330.980 | |
| F(4) | -141.164 | 472.160 | 330.996 | |
| F(5) | -141.661 | 472.160 | 330.499 | |
| F(6) | -141.676 | 472.161 | 330.484 | |
| C(7) | -179.171 | 244.719 | 65.548 | |
| C(8) | -205.108 | 243.855 | 38.747 | |
| C(9) | -205.061 | 243.856 | 38.795 | |
| C(10) | -178.989 | 244.719 | 65.729 | |
| C(11) | -205.606 | 243.855 | 38.249 | |
| C(12) | -205.655 | 243.855 | 38.201 | |
| C(13) | -260.728 | 249.187 | -11.542 | |
| C(14) | -155.504 | 242.554 | 87.050 | |
| C(15) | -59.798 | 224.437 | 164.639 | |
| C(16) | -261.328 | 249.809 | -11.518 | |
| C(17) | -58.774 | 224.298 | 165.525 | |
| C(18) | -260.584 | 249.180 | -11.403 | |
| C(19) | -155.356 | 242.578 | 87.222 | |
| C(20) | -59.377 | 224.430 | 165.052 | |
| C(21) | -261.266 | 249.774 | -11.491 | |
| C(22) | -58.347 | 224.275 | 165.928 | |
| C(23) | -261.689 | 249.776 | -11.913 | |
| C(24) | -155.359 | 242.575 | 87.216 | |
| C(25) | -60.346 | 224.295 | 163.949 | |
| C(26) | -260.561 | 249.182 | -11.378 | |
| C(27) | -57.991 | 224.438 | 166.447 | |
| C(28) | -261.657 | 249.806 | -11.851 | |
| C(29) | -155.226 | 242.562 | 87.336 | |
| C(30) | -59.934 | 224.282 | 164.348 | |
| C(31) | -260.460 | 249.184 | -11.276 | |
| C(32) | -57.583 | 224.434 | 166.851 | |
| Pd(33) | -9615.446 | 4544.832 | -5070.614 | |
| Pd(34) | -9616.550 | 4544.832 | -5071.718 | |
| O(35) | -298.645 | 397.108 | 98.463 | |
| O(36) | -306.601 | 395.507 | 88.906 | |
| O(37) | -299.104 | 397.108 | 98.004 | |
| O(38) | -307.202 | 395.508 | 88.307 | |
| O(39) | -311.140 | 395.507 | 84.367 | |
| O(40) | -293.434 | 397.106 | 103.672 | |
| O(41) | -311.253 | 395.509 | 84.256 | |
| O(42) | -294.124 | 397.109 | 102.985 | |
| H(43) | -5.231 | 31.259 | 26.028 | |
| H(44) | 1.670 | 27.742 | 29.412 | |
| H(45) | 0.981 | 28.755 | 29.736 | |
| H(46) | 1.417 | 27.907 | 29.324 | |
| H(47) | 2.167 | 27.545 | 29.712 | |
| H(48) | 0.951 | 28.827 | 29.778 | |
| H(49) | 1.826 | 27.906 | 29.732 | |
| H(50) | -5.242 | 31.258 | 26.017 | |
| H(51) | 1.723 | 27.745 | 29.468 | |
| H(52) | 0.988 | 28.758 | 29.746 | |
| H(53) | 1.313 | 27.910 | 29.223 | |
| H(54) | 2.224 | 27.545 | 29.769 | |
| H(55) | 0.977 | 28.826 | 29.803 | |
| H(56) | 1.721 | 27.931 | 29.652 | |
| H(57) | -5.208 | 31.258 | 26.050 | |
| H(58) | 2.179 | 27.538 | 29.717 | |
| H(59) | 1.082 | 28.818 | 29.900 | |
| H(60) | 1.714 | 27.924 | 29.637 | |
| H(61) | 1.663 | 27.741 | 29.404 | |
| H(62) | 0.829 | 28.756 | 29.586 | |
| H(63) | 1.544 | 27.906 | 29.450 | |
| H(64) | -5.220 | 31.258 | 26.038 | |
| H(65) | 2.221 | 27.552 | 29.773 | |
| H(66) | 1.100 | 28.833 | 29.933 | |
| H(67) | 1.648 | 27.915 | 29.564 | |
| H(68) | 1.717 | 27.741 | 29.458 | |
| H(69) | 0.840 | 28.754 | 29.594 | |
| H(70) | 1.438 | 27.907 | 29.346 |
Timing
| Factor | |
|---|---|
| Cpu | 557.45596100 |
| System | 11.76067000 |
| Elapsed | 570.75479698 |
Input file
Report data
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