GENERAL INFO
| Title: | /angle-scan 145-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495344 |
| 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 | 2.452779 |
| Np1 | N112 | 2.148111 |
| Np1 | N17 | 2.139407 |
| Np1 | N61 | 2.133251 |
| C2 | H3 | 1.109946 |
| C2 | C5 | 1.458659 |
| C2 | H4 | 1.113076 |
| C5 | C6 | 1.415155 |
| C5 | C14 | 1.415541 |
| C6 | H7 | 1.092421 |
| C6 | C8 | 1.392950 |
| C8 | H9 | 1.092870 |
| C8 | C10 | 1.399648 |
| C10 | C12 | 1.399809 |
| C10 | H11 | 1.091049 |
| C12 | C14 | 1.392735 |
| C12 | H13 | 1.093063 |
| C14 | H15 | 1.093583 |
| P16 | N18 | 1.690581 |
| P16 | N19 | 1.719532 |
| P16 | N17 | 1.568065 |
| P16 | N20 | 1.683037 |
| N18 | C21 | 1.459244 |
| N18 | C27 | 1.485874 |
| N19 | C40 | 1.491923 |
| N19 | C24 | 1.463439 |
| N20 | C53 | 1.462860 |
| N20 | C162 | 1.461865 |
| C21 | H22 | 1.107523 |
| C21 | C24 | 1.525394 |
| C21 | H23 | 1.100730 |
| C24 | H25 | 1.107103 |
| C24 | H26 | 1.099966 |
| C27 | C28 | 1.540051 |
| C27 | C32 | 1.538926 |
| C27 | C36 | 1.533462 |
| C28 | H31 | 1.099150 |
| C28 | H30 | 1.100064 |
| C28 | H29 | 1.100800 |
| C32 | H33 | 1.099881 |
| C32 | H34 | 1.099134 |
| C32 | H35 | 1.099016 |
| C36 | H39 | 1.098617 |
| C36 | H37 | 1.097654 |
| C36 | H38 | 1.098583 |
| C40 | C45 | 1.538711 |
| C40 | C41 | 1.541511 |
| C40 | C49 | 1.535640 |
| C41 | H43 | 1.099307 |
| C41 | H44 | 1.099212 |
| C41 | H42 | 1.098363 |
| C45 | H47 | 1.099496 |
| C45 | H46 | 1.099095 |
| C45 | H48 | 1.099548 |
| C49 | H52 | 1.098214 |
| C49 | H51 | 1.099047 |
| C49 | H50 | 1.097438 |
| C53 | C56 | 1.530157 |
| C53 | H55 | 1.099154 |
| C53 | H54 | 1.104516 |
| C56 | H59 | 1.099900 |
| C56 | H57 | 1.100269 |
| C56 | H58 | 1.098196 |
| P60 | N64 | 1.684686 |
| P60 | N61 | 1.569682 |
| P60 | N62 | 1.710796 |
| P60 | N63 | 1.691609 |
| N62 | C71 | 1.491345 |
| N62 | C65 | 1.464144 |
| N63 | C68 | 1.457231 |
| N63 | C84 | 1.488415 |
| N64 | C104 | 1.460994 |
| N64 | C97 | 1.462238 |
| C65 | C68 | 1.527734 |
| C65 | H67 | 1.105573 |
| C65 | H66 | 1.099989 |
| C68 | H70 | 1.107530 |
| C68 | H69 | 1.101193 |
| C71 | C76 | 1.539014 |
| C71 | C72 | 1.542124 |
| C71 | C80 | 1.534695 |
| C72 | H74 | 1.099909 |
| C72 | H73 | 1.099641 |
| C72 | H75 | 1.099061 |
| C76 | H77 | 1.099618 |
| C76 | H78 | 1.099493 |
| C76 | H79 | 1.099081 |
| C80 | H82 | 1.099376 |
| C80 | H83 | 1.098164 |
| C80 | H81 | 1.097512 |
| C84 | C85 | 1.539462 |
| C84 | C93 | 1.538878 |
| C84 | C89 | 1.535775 |
| C85 | H86 | 1.098172 |
| C85 | H88 | 1.100745 |
| C85 | H87 | 1.099338 |
| C89 | H90 | 1.098568 |
| C89 | H92 | 1.097699 |
| C89 | H91 | 1.097718 |
| C93 | H94 | 1.099099 |
| C93 | H96 | 1.100103 |
| C93 | H95 | 1.098926 |
| C97 | H98 | 1.105763 |
| C97 | H99 | 1.098863 |
| C97 | C100 | 1.529374 |
| C100 | H103 | 1.100140 |
| C100 | H101 | 1.098382 |
| C100 | H102 | 1.099848 |
| C104 | H106 | 1.097982 |
| C104 | H105 | 1.107493 |
| C104 | C107 | 1.528396 |
| C107 | H109 | 1.100032 |
| C107 | H108 | 1.099389 |
| C107 | H110 | 1.100112 |
| P111 | N113 | 1.698814 |
| P111 | N115 | 1.683303 |
| P111 | N112 | 1.567400 |
| P111 | N114 | 1.713008 |
| N113 | C122 | 1.484851 |
| N113 | C116 | 1.457883 |
| N114 | C119 | 1.464663 |
| N114 | C135 | 1.493190 |
| N115 | C148 | 1.462706 |
| N115 | C155 | 1.462761 |
| C116 | C119 | 1.526996 |
| C116 | H117 | 1.107115 |
| C116 | H118 | 1.101847 |
| C119 | H121 | 1.099685 |
| C119 | H120 | 1.106158 |
| C122 | C127 | 1.541495 |
| C122 | C131 | 1.538769 |
| C122 | C123 | 1.536081 |
| C123 | H124 | 1.097843 |
| C123 | H126 | 1.097376 |
| C123 | H125 | 1.098982 |
| C127 | H128 | 1.098537 |
| C127 | H130 | 1.100546 |
| C127 | H129 | 1.100242 |
| C131 | H133 | 1.099128 |
| C131 | H132 | 1.098974 |
| C131 | H134 | 1.099793 |
| C135 | C144 | 1.538593 |
| C135 | C140 | 1.541366 |
| C135 | C136 | 1.533865 |
| C136 | H137 | 1.097654 |
| C136 | H139 | 1.098052 |
| C136 | H138 | 1.099123 |
| C140 | H141 | 1.099501 |
| C140 | H142 | 1.099562 |
| C140 | H143 | 1.098310 |
| C144 | H147 | 1.098890 |
| C144 | H146 | 1.099390 |
| C144 | H145 | 1.099552 |
| C148 | H149 | 1.105213 |
| C148 | C151 | 1.529908 |
| C148 | H150 | 1.099127 |
| C151 | H152 | 1.099750 |
| C151 | H154 | 1.098384 |
| C151 | H153 | 1.100143 |
| C155 | H156 | 1.098437 |
| C155 | C158 | 1.528955 |
| C155 | H157 | 1.106511 |
| C158 | H161 | 1.099889 |
| C158 | H160 | 1.098191 |
| C158 | H159 | 1.100133 |
| C162 | H163 | 1.106585 |
| C162 | C165 | 1.528384 |
| C162 | H164 | 1.098493 |
| C165 | H168 | 1.098397 |
| C165 | H167 | 1.100066 |
| C165 | H166 | 1.099767 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.636526 | -93.557721 | 2.078805 |
| y | 2.108356 | -2.019015 | 0.089341 |
| z | -4.918587 | 4.487626 | -0.430961 |
| μ [Debye] | 5.4009 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11750.761671 | -12108.576334 | -357.814662 |
| yy | 19252.417148 | -19576.860372 | -324.443224 |
| zz | 18530.607328 | -18867.426393 | -336.819064 |
| xy | -118.494361 | 114.753228 | -3.741134 |
| xz | -394.384074 | 399.558600 | 5.174526 |
| yz | -304.086377 | 304.897923 | 0.811546 |
| 1/3 trace | -339.692317 |
| Anisotropy | 31.274685 |
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 | -4122.202001150 | Eh |
| Empirical dispersive energy correction | -0.194304195 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.803 | (expected value: 3.750) |
Report data
This HTML file
