GENERAL INFO
| Title: | /angle-scan 125-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495336 |
| Program: | TURBOMOLE 7.8.1 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C49H103N12NpP3 |
| Calculation type: | Restricted geometry optimization |
| Method(s): | U-DFT (pbe, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Np1 | C2 | 2.508737 |
| Np1 | N112 | 2.141795 |
| Np1 | N17 | 2.139810 |
| Np1 | N61 | 2.145593 |
| C2 | H3 | 1.102808 |
| C2 | H4 | 1.103729 |
| C2 | C5 | 1.460928 |
| C5 | C6 | 1.416602 |
| C5 | C14 | 1.417100 |
| C6 | C8 | 1.392738 |
| C6 | H7 | 1.092499 |
| C8 | C10 | 1.399787 |
| C8 | H9 | 1.092974 |
| C10 | C12 | 1.399939 |
| C10 | H11 | 1.091070 |
| C12 | H13 | 1.093202 |
| C12 | C14 | 1.392605 |
| C14 | H15 | 1.093944 |
| P16 | N19 | 1.719082 |
| P16 | N18 | 1.690346 |
| P16 | N20 | 1.683622 |
| P16 | N17 | 1.568486 |
| N18 | C21 | 1.458285 |
| N18 | C27 | 1.485120 |
| N19 | C24 | 1.463132 |
| N19 | C40 | 1.491194 |
| N20 | C53 | 1.462742 |
| N20 | C162 | 1.461399 |
| C21 | C24 | 1.525571 |
| C21 | H22 | 1.107792 |
| C21 | H23 | 1.101058 |
| C24 | H26 | 1.099883 |
| C24 | H25 | 1.106633 |
| C27 | C32 | 1.539010 |
| C27 | C36 | 1.533109 |
| C27 | C28 | 1.539785 |
| C28 | H31 | 1.099294 |
| C28 | H29 | 1.100685 |
| C28 | H30 | 1.099997 |
| C32 | H34 | 1.099132 |
| C32 | H33 | 1.099901 |
| C32 | H35 | 1.099078 |
| C36 | H39 | 1.098485 |
| C36 | H37 | 1.097677 |
| C36 | H38 | 1.098571 |
| C40 | C41 | 1.541056 |
| C40 | C45 | 1.538746 |
| C40 | C49 | 1.535708 |
| C41 | H44 | 1.099264 |
| C41 | H42 | 1.098072 |
| C41 | H43 | 1.099186 |
| C45 | H47 | 1.099530 |
| C45 | H46 | 1.099115 |
| C45 | H48 | 1.099529 |
| C49 | H52 | 1.098315 |
| C49 | H51 | 1.098967 |
| C49 | H50 | 1.097413 |
| C53 | C56 | 1.529822 |
| C53 | H55 | 1.098807 |
| C53 | H54 | 1.104754 |
| C56 | H59 | 1.099809 |
| C56 | H57 | 1.100234 |
| C56 | H58 | 1.098213 |
| P60 | N61 | 1.570286 |
| P60 | N62 | 1.711316 |
| P60 | N63 | 1.692940 |
| P60 | N64 | 1.685027 |
| N62 | C71 | 1.489847 |
| N62 | C65 | 1.463626 |
| N63 | C68 | 1.457395 |
| N63 | C84 | 1.487735 |
| N64 | C104 | 1.460448 |
| N64 | C97 | 1.462351 |
| C65 | C68 | 1.528089 |
| C65 | H67 | 1.105630 |
| C65 | H66 | 1.099979 |
| C68 | H70 | 1.107462 |
| C68 | H69 | 1.101205 |
| C71 | C76 | 1.539269 |
| C71 | C72 | 1.541417 |
| C71 | C80 | 1.534325 |
| C72 | H75 | 1.099153 |
| C72 | H73 | 1.099734 |
| C72 | H74 | 1.099873 |
| C76 | H77 | 1.099581 |
| C76 | H78 | 1.099481 |
| C76 | H79 | 1.099001 |
| C80 | H81 | 1.097529 |
| C80 | H82 | 1.099251 |
| C80 | H83 | 1.098203 |
| C84 | C89 | 1.535918 |
| C84 | C93 | 1.538747 |
| C84 | C85 | 1.538889 |
| C85 | H88 | 1.100893 |
| C85 | H86 | 1.097705 |
| C85 | H87 | 1.098944 |
| C89 | H92 | 1.097421 |
| C89 | H90 | 1.098454 |
| C89 | H91 | 1.097503 |
| C93 | H95 | 1.099068 |
| C93 | H96 | 1.100137 |
| C93 | H94 | 1.099075 |
| C97 | H98 | 1.105825 |
| C97 | C100 | 1.529383 |
| C97 | H99 | 1.098727 |
| C100 | H102 | 1.099870 |
| C100 | H101 | 1.098320 |
| C100 | H103 | 1.100156 |
| C104 | C107 | 1.528344 |
| C104 | H105 | 1.107680 |
| C104 | H106 | 1.097814 |
| C107 | H109 | 1.100016 |
| C107 | H108 | 1.099487 |
| C107 | H110 | 1.100047 |
| P111 | N115 | 1.683402 |
| P111 | N112 | 1.568701 |
| P111 | N113 | 1.698643 |
| P111 | N114 | 1.712761 |
| N113 | C122 | 1.484500 |
| N113 | C116 | 1.457438 |
| N114 | C119 | 1.464571 |
| N114 | C135 | 1.492882 |
| N115 | C148 | 1.462978 |
| N115 | C155 | 1.462815 |
| C116 | H118 | 1.102248 |
| C116 | C119 | 1.526992 |
| C116 | H117 | 1.107060 |
| C119 | H120 | 1.105763 |
| C119 | H121 | 1.099464 |
| C122 | C127 | 1.541191 |
| C122 | C131 | 1.538744 |
| C122 | C123 | 1.535089 |
| C123 | H125 | 1.098945 |
| C123 | H124 | 1.097440 |
| C123 | H126 | 1.096989 |
| C127 | H130 | 1.100324 |
| C127 | H128 | 1.098673 |
| C127 | H129 | 1.100206 |
| C131 | H133 | 1.099131 |
| C131 | H134 | 1.099853 |
| C131 | H132 | 1.099002 |
| C135 | C136 | 1.533668 |
| C135 | C144 | 1.538691 |
| C135 | C140 | 1.540637 |
| C136 | H139 | 1.098045 |
| C136 | H137 | 1.097547 |
| C136 | H138 | 1.098861 |
| C140 | H141 | 1.099363 |
| C140 | H142 | 1.099455 |
| C140 | H143 | 1.098189 |
| C144 | H147 | 1.098956 |
| C144 | H146 | 1.099395 |
| C144 | H145 | 1.099633 |
| C148 | H150 | 1.098874 |
| C148 | H149 | 1.105368 |
| C148 | C151 | 1.529656 |
| C151 | H154 | 1.098301 |
| C151 | H153 | 1.100183 |
| C151 | H152 | 1.099692 |
| C155 | H156 | 1.098354 |
| C155 | H157 | 1.106344 |
| C155 | C158 | 1.529004 |
| C158 | H160 | 1.098131 |
| C158 | H161 | 1.099953 |
| C158 | H159 | 1.100084 |
| C162 | H164 | 1.098303 |
| C162 | H163 | 1.106874 |
| C162 | C165 | 1.528370 |
| C165 | H168 | 1.098514 |
| C165 | H167 | 1.099930 |
| C165 | H166 | 1.099815 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.424285 | -93.353725 | 2.070560 |
| y | 2.542735 | -2.280086 | 0.262649 |
| z | -1.327645 | 0.821356 | -0.506289 |
| μ [Debye] | 5.4589 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11312.628334 | -11669.734082 | -357.105748 |
| yy | 19374.379897 | -19699.351068 | -324.971171 |
| zz | 18506.541812 | -18843.418038 | -336.876226 |
| xy | -422.625215 | 416.928377 | -5.696838 |
| xz | -14.017030 | 18.985738 | 4.968708 |
| yz | -139.326293 | 142.379469 | 3.053176 |
| 1/3 trace | -339.651048 |
| Anisotropy | 31.483158 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 281 |
| Occupied orbitals beta | 278 |
| Secondary orbitals alpha | 2438 |
| Secondary orbitals beta | 2441 |
| Number of basis functions | 2719 |
Frontier orbitals
Spin alpha orbitals
All Homo/Lumo range:Spin beta orbitals
All Homo/Lumo range:Final results
| Total energy pbe | -4122.204058783 | Eh |
| Empirical dispersive energy correction | -0.195774465 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.804 | (expected value: 3.750) |
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