GENERAL INFO
| Title: | 1Br_1c_Atensor_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479179 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H28Br2Cu2F4O8 |
| 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: | 3 |
| Spin polarization: | 2 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -360.996614 | eV |
| Kinetic Energy | 557.899074 | eV |
| Coulomb (Steric+OrbInt) Energy | -184.235852 | eV |
| XC Energy | -626.293374 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -613.626765 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000023024923 |
| Orthogonalized Fragments: | 0.00306054518664 |
| SCF: | 0.00184178041354 |
MOs Energies
Orbital Energies, all Irreps, both Spins
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
MDC atomic charges (spinA + spinB)
MDC spin density (spinA - spinB)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.00001149 | -0.00000450 | 0.00000836 | 0.000009 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.69749586 | -0.00026297 | 12.20264585 | 3.29450138 | 0.00018820 | 15.40299448 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.00644784 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Cu(1) | -6716.412 | 2393.563 | -4322.849 | |
| Cu(2) | -8458.209 | 2393.563 | -6064.647 | |
| O(3) | -357.792 | 395.193 | 37.401 | |
| O(4) | -370.738 | 396.233 | 25.495 | |
| O(5) | -361.796 | 395.193 | 33.397 | |
| O(6) | -341.500 | 396.233 | 54.733 | |
| O(7) | -305.456 | 396.233 | 90.777 | |
| O(8) | -384.580 | 395.193 | 10.613 | |
| O(9) | -351.028 | 396.233 | 45.206 | |
| O(10) | -340.851 | 395.193 | 54.342 | |
| C(11) | -273.580 | 246.264 | -27.316 | |
| C(12) | -81.076 | 225.198 | 144.122 | |
| C(13) | -170.694 | 242.679 | 71.985 | |
| C(14) | -271.876 | 245.988 | -25.888 | |
| C(15) | -78.843 | 224.961 | 146.119 | |
| C(16) | -274.095 | 246.264 | -27.831 | |
| C(17) | -88.112 | 225.198 | 137.086 | |
| C(18) | -168.771 | 242.678 | 73.908 | |
| C(19) | -268.311 | 245.988 | -22.323 | |
| C(20) | -78.425 | 224.961 | 146.536 | |
| C(21) | -251.678 | 245.988 | -5.690 | |
| C(22) | -68.635 | 224.961 | 156.326 | |
| C(23) | -164.327 | 242.678 | 78.352 | |
| C(24) | -275.001 | 246.264 | -28.737 | |
| C(25) | -94.455 | 225.198 | 130.743 | |
| C(26) | -266.026 | 245.988 | -20.038 | |
| C(27) | -74.928 | 224.961 | 150.033 | |
| C(28) | -167.383 | 242.678 | 75.296 | |
| C(29) | -267.034 | 246.264 | -20.770 | |
| C(30) | -84.227 | 225.198 | 140.971 | |
| C(31) | -204.041 | 243.479 | 39.438 | |
| C(32) | -195.789 | 245.548 | 49.758 | |
| C(33) | -205.820 | 243.479 | 37.659 | |
| C(34) | -215.426 | 243.479 | 28.053 | |
| C(35) | -182.307 | 245.548 | 63.241 | |
| C(36) | -212.501 | 243.479 | 30.978 | |
| H(37) | 1.589 | 27.640 | 29.229 | |
| H(38) | 2.459 | 28.951 | 31.410 | |
| H(39) | 1.490 | 27.704 | 29.194 | |
| H(40) | -4.784 | 31.126 | 26.342 | |
| H(41) | 0.419 | 27.791 | 28.210 | |
| H(42) | 2.842 | 28.564 | 31.406 | |
| H(43) | 0.408 | 27.865 | 28.274 | |
| H(44) | 1.961 | 27.640 | 29.601 | |
| H(45) | 2.158 | 28.951 | 31.109 | |
| H(46) | 1.818 | 27.704 | 29.522 | |
| H(47) | -5.517 | 31.126 | 25.608 | |
| H(48) | 1.139 | 27.791 | 28.930 | |
| H(49) | 1.395 | 28.564 | 29.959 | |
| H(50) | 1.250 | 27.865 | 29.115 | |
| H(51) | -7.137 | 27.791 | 20.655 | |
| H(52) | 2.069 | 28.564 | 30.633 | |
| H(53) | -7.824 | 27.866 | 20.041 | |
| H(54) | -3.677 | 31.126 | 27.448 | |
| H(55) | 13.454 | 27.640 | 41.094 | |
| H(56) | 4.749 | 28.951 | 33.700 | |
| H(57) | 11.768 | 27.704 | 39.472 | |
| H(58) | -8.119 | 27.791 | 19.673 | |
| H(59) | 2.530 | 28.564 | 31.094 | |
| H(60) | -6.337 | 27.866 | 21.529 | |
| H(61) | -3.981 | 31.126 | 27.145 | |
| H(62) | 12.971 | 27.640 | 40.611 | |
| H(63) | 3.717 | 28.951 | 32.668 | |
| H(64) | 13.622 | 27.704 | 41.326 | |
| Br(65) | -876.335 | 3119.926 | 2243.592 | |
| Br(66) | -1046.431 | 3119.926 | 2073.495 | |
| F(67) | -217.620 | 471.966 | 254.347 | |
| F(68) | -221.683 | 471.967 | 250.284 | |
| F(69) | -98.203 | 471.967 | 373.764 | |
| F(70) | -105.657 | 471.967 | 366.311 |
Timing
| Factor | |
|---|---|
| Cpu | 975.75484400 |
| System | 16.25223200 |
| Elapsed | 996.03878903 |
Input file
Report data
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