GENERAL INFO
| Title: | 1I_1c_Atensor_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479183 |
| Program: | AMS 2024.102 |
| Author: | Sasikumar, Anagha |
| Formula: | C26H28Cu2F4I2O8 |
| 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 | -354.275915 | eV |
| Kinetic Energy | 509.412432 | eV |
| Coulomb (Steric+OrbInt) Energy | -146.999609 | eV |
| XC Energy | -619.662978 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -611.526069 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000012880996 |
| Orthogonalized Fragments: | 0.00195654610699 |
| SCF: | 0.00128201537410 |
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 |
|---|---|---|---|
| 0.00005929 | -0.00016074 | -0.00002554 | 0.000163 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4.59362009 | 0.00131185 | -19.04002440 | 14.61956393 | -0.00059639 | -19.21318402 |
S**2
| exact | expectation value | |
|---|---|---|
| Total S2 (S squared) | 2.00000000 | 2.00640366 |
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| F(1) | -201.852 | 471.702 | 269.850 | |
| F(2) | -154.141 | 471.702 | 317.562 | |
| F(3) | -162.165 | 471.702 | 309.537 | |
| F(4) | -201.435 | 471.702 | 270.268 | |
| C(5) | -210.134 | 243.213 | 33.079 | |
| C(6) | -188.467 | 253.693 | 65.225 | |
| C(7) | -207.073 | 243.213 | 36.140 | |
| C(8) | -219.331 | 243.213 | 23.882 | |
| C(9) | -202.769 | 253.692 | 50.923 | |
| C(10) | -221.215 | 243.213 | 21.998 | |
| C(11) | -80.745 | 225.236 | 144.491 | |
| C(12) | -269.903 | 245.841 | -24.062 | |
| C(13) | -171.717 | 243.293 | 71.576 | |
| C(14) | -88.067 | 224.899 | 136.832 | |
| C(15) | -267.525 | 245.524 | -22.002 | |
| C(16) | -82.889 | 225.236 | 142.347 | |
| C(17) | -274.724 | 245.841 | -28.883 | |
| C(18) | -166.576 | 243.293 | 76.717 | |
| C(19) | -78.201 | 224.899 | 146.699 | |
| C(20) | -273.054 | 245.523 | -27.531 | |
| C(21) | -66.027 | 224.900 | 158.873 | |
| C(22) | -269.358 | 245.524 | -23.834 | |
| C(23) | -164.898 | 243.293 | 78.396 | |
| C(24) | -86.811 | 225.236 | 138.425 | |
| C(25) | -263.117 | 245.841 | -17.276 | |
| C(26) | -77.397 | 224.900 | 147.502 | |
| C(27) | -266.579 | 245.523 | -21.056 | |
| C(28) | -168.463 | 243.293 | 74.830 | |
| C(29) | -80.886 | 225.236 | 144.350 | |
| C(30) | -265.866 | 245.841 | -20.025 | |
| I(31) | -2200.890 | 5526.604 | 3325.713 | |
| I(32) | -2309.102 | 5526.603 | 3217.502 | |
| Cu(33) | -8117.735 | 2393.763 | -5723.972 | |
| Cu(34) | -6685.608 | 2393.762 | -4291.845 | |
| O(35) | -328.266 | 395.041 | 66.775 | |
| O(36) | -330.932 | 396.710 | 65.778 | |
| O(37) | -398.725 | 395.041 | -3.685 | |
| O(38) | -392.194 | 396.710 | 4.516 | |
| O(39) | -319.680 | 396.709 | 77.029 | |
| O(40) | -369.499 | 395.041 | 25.542 | |
| O(41) | -360.702 | 396.710 | 36.008 | |
| O(42) | -403.177 | 395.041 | -8.136 | |
| H(43) | 1.878 | 27.544 | 29.423 | |
| H(44) | 2.059 | 28.926 | 30.985 | |
| H(45) | 1.873 | 27.722 | 29.595 | |
| H(46) | -5.122 | 31.265 | 26.143 | |
| H(47) | 0.515 | 27.631 | 28.147 | |
| H(48) | 2.007 | 28.548 | 30.554 | |
| H(49) | 0.594 | 27.594 | 28.188 | |
| H(50) | 1.986 | 27.544 | 29.531 | |
| H(51) | 2.241 | 28.926 | 31.167 | |
| H(52) | 2.015 | 27.722 | 29.737 | |
| H(53) | -5.327 | 31.265 | 25.937 | |
| H(54) | 0.661 | 27.631 | 28.293 | |
| H(55) | 1.577 | 28.548 | 30.124 | |
| H(56) | 0.738 | 27.594 | 28.333 | |
| H(57) | -6.055 | 27.631 | 21.576 | |
| H(58) | 2.270 | 28.548 | 30.818 | |
| H(59) | -6.858 | 27.594 | 20.736 | |
| H(60) | -3.810 | 31.265 | 27.454 | |
| H(61) | 10.353 | 27.544 | 37.897 | |
| H(62) | 3.954 | 28.926 | 32.880 | |
| H(63) | 13.164 | 27.722 | 40.886 | |
| H(64) | -7.023 | 27.631 | 20.609 | |
| H(65) | 2.366 | 28.548 | 30.914 | |
| H(66) | -7.629 | 27.595 | 19.966 | |
| H(67) | -4.363 | 31.265 | 26.902 | |
| H(68) | 11.899 | 27.544 | 39.443 | |
| H(69) | 4.694 | 28.926 | 33.620 | |
| H(70) | 14.545 | 27.722 | 42.267 |
Timing
| Factor | |
|---|---|
| Cpu | 1461.02608700 |
| System | 25.59607700 |
| Elapsed | 1489.41334701 |
Input file
Report data
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