GENERAL INFO
| Title: | 3I_1c_Atensor_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479187 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H36F4I2Ni2O12 |
| 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: | 5 |
| Spin polarization: | 4 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -390.689475 | eV |
| Kinetic Energy | 640.321915 | eV |
| Coulomb (Steric+OrbInt) Energy | -231.085874 | eV |
| XC Energy | -734.466583 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -715.920017 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000008384278 |
| Orthogonalized Fragments: | 0.00147669440360 |
| SCF: | 0.00108105271212 |
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 |
|---|---|---|---|
| -0.00000376 | 0.00010957 | 0.00005244 | 0.000121 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.11858958 | -0.00655602 | -7.48761384 | -3.33928750 | 0.00016459 | 3.22069792 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 6.00000000 | 6.00790439 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| O(1) | -61.603 | 388.192 | 326.588 | |
| O(2) | -407.810 | 397.324 | -10.486 | |
| O(3) | -340.388 | 397.624 | 57.236 | |
| O(4) | -48.559 | 382.934 | 334.375 | |
| O(5) | -309.648 | 397.624 | 87.977 | |
| O(6) | -309.631 | 397.324 | 87.693 | |
| O(7) | -371.593 | 397.624 | 26.030 | |
| O(8) | -323.275 | 397.623 | 74.349 | |
| O(9) | -58.776 | 382.934 | 324.158 | |
| O(10) | -77.162 | 388.192 | 311.029 | |
| O(11) | -381.895 | 397.325 | 15.430 | |
| O(12) | -360.476 | 397.323 | 36.847 | |
| C(13) | -258.435 | 244.939 | -13.496 | |
| C(14) | -162.945 | 244.409 | 81.464 | |
| C(15) | -78.345 | 225.362 | 147.017 | |
| C(16) | -261.113 | 245.212 | -15.902 | |
| C(17) | -82.825 | 225.240 | 142.415 | |
| C(18) | -257.211 | 245.212 | -12.000 | |
| C(19) | -155.865 | 244.409 | 88.544 | |
| C(20) | -84.726 | 225.241 | 140.515 | |
| C(21) | -268.601 | 244.939 | -23.662 | |
| C(22) | -88.598 | 225.362 | 136.764 | |
| C(23) | -197.557 | 242.890 | 45.333 | |
| C(24) | -254.386 | 245.211 | -9.175 | |
| C(25) | -277.693 | 244.939 | -32.754 | |
| C(26) | -188.843 | 253.706 | 64.862 | |
| C(27) | -158.971 | 244.409 | 85.439 | |
| C(28) | -194.907 | 253.706 | 58.799 | |
| C(29) | -204.064 | 242.890 | 38.827 | |
| C(30) | -96.512 | 225.362 | 128.850 | |
| C(31) | -216.149 | 242.891 | 26.742 | |
| C(32) | -222.267 | 242.891 | 20.624 | |
| C(33) | -77.000 | 225.240 | 148.240 | |
| C(34) | -68.866 | 225.240 | 156.374 | |
| C(35) | -81.804 | 225.361 | 143.557 | |
| C(36) | -272.854 | 244.939 | -27.915 | |
| C(37) | -254.985 | 245.212 | -9.774 | |
| C(38) | -165.774 | 244.409 | 78.636 | |
| H(39) | -6.073 | 31.584 | 25.511 | |
| H(40) | -1.371 | 27.967 | 26.596 | |
| H(41) | 1.141 | 28.886 | 30.027 | |
| H(42) | -3.811 | 27.671 | 23.860 | |
| H(43) | 0.923 | 28.868 | 29.791 | |
| H(44) | -1.091 | 28.869 | 27.778 | |
| H(45) | 2.443 | 28.049 | 30.492 | |
| H(46) | 1.698 | 28.947 | 30.645 | |
| H(47) | 4.654 | 27.142 | 31.795 | |
| H(48) | -1.367 | 28.409 | 27.042 | |
| H(49) | -0.686 | 28.409 | 27.723 | |
| H(50) | -6.629 | 31.584 | 24.956 | |
| H(51) | 2.542 | 28.049 | 30.590 | |
| H(52) | 1.737 | 28.947 | 30.684 | |
| H(53) | 4.721 | 27.142 | 31.863 | |
| H(54) | -1.319 | 27.967 | 26.648 | |
| H(55) | 1.085 | 28.887 | 29.971 | |
| H(56) | -3.556 | 27.671 | 24.115 | |
| H(57) | -10.738 | 27.142 | 16.404 | |
| H(58) | 5.193 | 28.886 | 34.079 | |
| H(59) | 16.577 | 27.671 | 44.248 | |
| H(60) | -4.292 | 28.049 | 23.757 | |
| H(61) | -5.049 | 31.584 | 26.536 | |
| H(62) | 3.816 | 28.868 | 32.684 | |
| H(63) | 10.827 | 27.967 | 38.794 | |
| H(64) | 4.225 | 28.886 | 33.112 | |
| H(65) | 15.195 | 27.671 | 42.867 | |
| H(66) | 5.406 | 28.868 | 34.274 | |
| H(67) | 10.306 | 27.967 | 38.273 | |
| H(68) | 1.260 | 28.947 | 30.207 | |
| H(69) | -4.696 | 28.049 | 23.353 | |
| H(70) | 0.625 | 28.947 | 29.571 | |
| H(71) | -4.658 | 31.584 | 26.926 | |
| H(72) | 7.061 | 28.409 | 35.470 | |
| H(73) | -9.839 | 27.141 | 17.302 | |
| H(74) | 7.839 | 28.409 | 36.248 | |
| Ni(75) | -22376.244 | 2275.674 | -20100.570 | |
| Ni(76) | -20363.866 | 2275.674 | -18088.192 | |
| I(77) | -2104.654 | 5526.540 | 3421.886 | |
| I(78) | -2238.329 | 5526.539 | 3288.210 | |
| F(79) | -159.864 | 472.203 | 312.339 | |
| F(80) | -249.830 | 472.204 | 222.374 | |
| F(81) | -188.458 | 472.204 | 283.746 | |
| F(82) | -148.859 | 472.203 | 323.345 |
Timing
| Factor | |
|---|---|
| Cpu | 3688.54360100 |
| System | 195.27524900 |
| Elapsed | 3899.27257705 |
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