GENERAL INFO
| Title: | [Zn(OAc)2(H2O)21] |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/504768 |
| Program: | Orca 6.1.0-f.0 - RELEASE |
| Author: | Pollet, Rodolphe |
| Formula: | C4H48O25Zn |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Zn1 | O5 | 1.920835 |
| Zn1 | O15 | 2.061640 |
| Zn1 | O6 | 1.985561 |
| Zn1 | O7 | 2.001821 |
| C2 | O4 | 1.247976 |
| C2 | O5 | 1.274081 |
| C2 | C3 | 1.496328 |
| C3 | H9 | 1.147559 |
| C3 | H8 | 1.080583 |
| C3 | H10 | 1.146095 |
| O6 | H11 | 1.078645 |
| O6 | H12 | 1.038250 |
| O7 | H13 | 1.029357 |
| O7 | H14 | 0.992492 |
| O15 | H17 | 0.991932 |
| O15 | H16 | 0.971277 |
| O18 | H20 | 0.965877 |
| O18 | H19 | 0.936206 |
| O21 | H23 | 0.997223 |
| O21 | H22 | 1.038230 |
| O24 | H26 | 1.007954 |
| O24 | H25 | 0.960959 |
| O27 | H28 | 1.035956 |
| O27 | H29 | 0.988764 |
| O30 | H31 | 1.052234 |
| O30 | H32 | 1.014813 |
| O33 | H35 | 1.018512 |
| O33 | H34 | 0.959202 |
| C36 | C37 | 1.489786 |
| C36 | O39 | 1.323414 |
| C36 | O38 | 1.301441 |
| C37 | H40 | 1.136384 |
| C37 | H41 | 1.096250 |
| C37 | H42 | 1.096519 |
| O43 | H45 | 0.983393 |
| O43 | H44 | 1.081291 |
| O46 | H48 | 0.974078 |
| O46 | H47 | 0.972983 |
| O49 | H51 | 1.018296 |
| O49 | H50 | 0.990991 |
| O52 | H53 | 0.953021 |
| O52 | H54 | 0.985856 |
| O55 | H56 | 0.964574 |
| O55 | H57 | 0.995866 |
| O58 | H60 | 1.008054 |
| O58 | H59 | 0.999419 |
| O61 | H63 | 1.105722 |
| O61 | H62 | 0.991168 |
| O64 | H65 | 0.990667 |
| O64 | H66 | 1.044895 |
| O67 | H68 | 0.985999 |
| O67 | H69 | 1.003195 |
| O70 | H71 | 0.993137 |
| O70 | H72 | 1.032851 |
| O73 | H75 | 0.975181 |
| O73 | H74 | 1.059766 |
| O76 | H78 | 0.979097 |
| O76 | H77 | 1.015059 |
Solvation input
| CPCM Dielectric | -0.16549230713045Eh |
Parameters: |
|
| Epsilon | 80.1510 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Zn | 1.6680 |
| C | 2.0400 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3840.17276843844365 | Eh |
| Nuclear Repulsion | 5016.39094241452676 | Eh |
| Electronic Energy | -8856.39821399252105 | Eh |
| One Electron Energy | -15329.36398974371878 | Eh |
| Two Electron Energy | 6472.96577575119773 | Eh |
| Potential Energy | -7670.21035688998381 | Eh |
| Kinetic Energy | 3830.03758845153970 | Eh |
| Virial Ratio | 2.00264623512246 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.672571193 | -5.276420662 | 0.396150531 |
| y | -3.373319751 | 1.973219840 | -1.400099910 |
| z | -5.269850547 | 3.016118550 | -2.253731997 |
| μ [Debye] | 6.818712664 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Zn(0) | 2538.518 | -818.637 | 1719.881 | |
| C(1) | 223.128 | -233.499 | -10.371 | |
| C(2) | 215.811 | -64.642 | 151.169 | |
| O(3) | 369.326 | -440.958 | -71.633 | |
| O(4) | 407.949 | -335.545 | 72.405 | |
| O(5) | 430.833 | -159.236 | 271.597 | |
| O(6) | 364.342 | -72.975 | 291.367 | |
| H(7) | 13.305 | 15.969 | 29.274 | |
| H(8) | -1.086 | 29.228 | 28.141 | |
| H(9) | 11.605 | 16.264 | 27.869 | |
| H(10) | 58.348 | -42.471 | 15.877 | |
| H(11) | 54.868 | -34.118 | 20.750 | |
| H(12) | 30.667 | -10.005 | 20.662 | |
| H(13) | 17.565 | 5.442 | 23.007 | |
| O(14) | 388.374 | -102.450 | 285.925 | |
| H(15) | 33.053 | -8.665 | 24.388 | |
| H(16) | 33.224 | -12.219 | 21.005 | |
| O(17) | 390.240 | -97.834 | 292.406 | |
| H(18) | 41.509 | -12.890 | 28.619 | |
| H(19) | 34.943 | -7.478 | 27.466 | |
| O(20) | 418.233 | -131.982 | 286.252 | |
| H(21) | 59.130 | -32.941 | 26.189 | |
| H(22) | 60.523 | -33.514 | 27.009 | |
| O(23) | 401.352 | -135.825 | 265.527 | |
| H(24) | 57.449 | -28.928 | 28.520 | |
| H(25) | 51.228 | -30.512 | 20.715 | |
| O(26) | 429.858 | -177.889 | 251.969 | |
| H(27) | 55.850 | -35.973 | 19.877 | |
| H(28) | 69.610 | -42.627 | 26.982 | |
| O(29) | 369.625 | -96.689 | 272.937 | |
| H(30) | 7.272 | 18.973 | 26.244 | |
| H(31) | 10.157 | 15.927 | 26.084 | |
| O(32) | 395.974 | -109.065 | 286.910 | |
| H(33) | 52.659 | -23.482 | 29.177 | |
| H(34) | 47.301 | -22.606 | 24.695 | |
| C(35) | 260.080 | -289.623 | -29.543 | |
| C(36) | 249.689 | -91.290 | 158.399 | |
| O(37) | 424.333 | -472.723 | -48.390 | |
| O(38) | 446.459 | -504.695 | -58.235 | |
| H(39) | 29.188 | -0.793 | 28.395 | |
| H(40) | 27.449 | 1.441 | 28.889 | |
| H(41) | 7.798 | 21.063 | 28.861 | |
| O(42) | 398.633 | -140.348 | 258.286 | |
| H(43) | 33.342 | -9.395 | 23.948 | |
| H(44) | 47.842 | -21.974 | 25.868 | |
| O(45) | 350.300 | -33.643 | 316.656 | |
| H(46) | 11.290 | 17.658 | 28.948 | |
| H(47) | 1.114 | 27.818 | 28.932 | |
| O(48) | 404.924 | -111.836 | 293.088 | |
| H(49) | 29.467 | -1.224 | 28.243 | |
| H(50) | 37.109 | -10.355 | 26.754 | |
| O(51) | 390.861 | -72.659 | 318.203 | |
| H(52) | 26.853 | 3.401 | 30.253 | |
| H(53) | 45.190 | -19.032 | 26.158 | |
| O(54) | 345.459 | -34.286 | 311.173 | |
| H(55) | 5.203 | 24.381 | 29.584 | |
| H(56) | -6.746 | 32.466 | 25.721 | |
| O(57) | 399.973 | -102.671 | 297.302 | |
| H(58) | 34.056 | -5.584 | 28.471 | |
| H(59) | 41.578 | -18.222 | 23.355 | |
| O(60) | 398.066 | -135.692 | 262.373 | |
| H(61) | 49.672 | -24.822 | 24.850 | |
| H(62) | 43.503 | -18.745 | 24.758 | |
| O(63) | 371.078 | -65.689 | 305.388 | |
| H(64) | 17.309 | 11.748 | 29.057 | |
| H(65) | 15.627 | 7.085 | 22.711 | |
| O(66) | 380.788 | -67.879 | 312.909 | |
| H(67) | 27.174 | 1.711 | 28.886 | |
| H(68) | 31.737 | -4.569 | 27.168 | |
| O(69) | 376.516 | -71.573 | 304.943 | |
| H(70) | 21.947 | 3.542 | 25.488 | |
| H(71) | 15.555 | 11.934 | 27.489 | |
| O(72) | 400.476 | -97.821 | 302.655 | |
| H(73) | 49.466 | -31.374 | 18.092 | |
| H(74) | 36.805 | -6.452 | 30.353 | |
| O(75) | 401.348 | -87.354 | 313.994 | |
| H(76) | 33.632 | -6.934 | 26.698 | |
| H(77) | 55.439 | -25.678 | 29.761 |
Final results
| Total Energy | -3840.17276844 | Eh |
| Final Single Point Energy | -3840.17276844 | Eh |
| CPCM Dielectric | -0.16549231 | Eh |
| Nuclear Repulsion | 5016.39094241 | Eh |
Report data
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