GENERAL INFO
| Title: | /angle-scan 140-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495342 |
| 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 | 2.466744 |
| Np1 | N112 | 2.146525 |
| Np1 | N17 | 2.140166 |
| Np1 | N61 | 2.136120 |
| C2 | H3 | 1.107740 |
| C2 | C5 | 1.459371 |
| C2 | H4 | 1.110768 |
| C5 | C6 | 1.415369 |
| C5 | C14 | 1.415771 |
| C6 | C8 | 1.392994 |
| C6 | H7 | 1.092409 |
| C8 | H9 | 1.092911 |
| C8 | C10 | 1.399704 |
| C10 | C12 | 1.399883 |
| C10 | H11 | 1.091047 |
| C12 | H13 | 1.093134 |
| C12 | C14 | 1.392682 |
| C14 | H15 | 1.093653 |
| P16 | N19 | 1.719494 |
| P16 | N18 | 1.690478 |
| P16 | N17 | 1.568191 |
| P16 | N20 | 1.683093 |
| N18 | C21 | 1.458994 |
| N18 | C27 | 1.485616 |
| N19 | C24 | 1.463432 |
| N19 | C40 | 1.491740 |
| N20 | C53 | 1.462763 |
| N20 | C162 | 1.461765 |
| C21 | C24 | 1.525443 |
| C21 | H23 | 1.100771 |
| C21 | H22 | 1.107584 |
| C24 | H26 | 1.100012 |
| C24 | H25 | 1.107055 |
| C27 | C32 | 1.538879 |
| C27 | C36 | 1.533306 |
| C27 | C28 | 1.540000 |
| C28 | H29 | 1.100782 |
| C28 | H31 | 1.099158 |
| C28 | H30 | 1.100065 |
| C32 | H33 | 1.099886 |
| C32 | H34 | 1.099133 |
| C32 | H35 | 1.099043 |
| C36 | H39 | 1.098591 |
| C36 | H37 | 1.097581 |
| C36 | H38 | 1.098579 |
| C40 | C49 | 1.535660 |
| C40 | C45 | 1.538705 |
| C40 | C41 | 1.541368 |
| C41 | H44 | 1.099246 |
| C41 | H42 | 1.098347 |
| C41 | H43 | 1.099248 |
| C45 | H47 | 1.099483 |
| C45 | H46 | 1.099066 |
| C45 | H48 | 1.099528 |
| C49 | H52 | 1.098213 |
| C49 | H50 | 1.097415 |
| C49 | H51 | 1.099017 |
| C53 | C56 | 1.530046 |
| C53 | H55 | 1.099029 |
| C53 | H54 | 1.104585 |
| C56 | H59 | 1.099855 |
| C56 | H57 | 1.100251 |
| C56 | H58 | 1.098246 |
| P60 | N64 | 1.684737 |
| P60 | N61 | 1.569918 |
| P60 | N62 | 1.711034 |
| P60 | N63 | 1.691722 |
| N62 | C71 | 1.491073 |
| N62 | C65 | 1.464095 |
| N63 | C68 | 1.457265 |
| N63 | C84 | 1.488357 |
| N64 | C104 | 1.460886 |
| N64 | C97 | 1.462225 |
| C65 | C68 | 1.527922 |
| C65 | H67 | 1.105532 |
| C65 | H66 | 1.099966 |
| C68 | H70 | 1.107514 |
| C68 | H69 | 1.101217 |
| C71 | C76 | 1.539043 |
| C71 | C72 | 1.542081 |
| C71 | C80 | 1.534607 |
| C72 | H74 | 1.099937 |
| C72 | H73 | 1.099697 |
| C72 | H75 | 1.099125 |
| C76 | H77 | 1.099643 |
| C76 | H78 | 1.099487 |
| C76 | H79 | 1.099045 |
| C80 | H82 | 1.099358 |
| C80 | H83 | 1.098164 |
| C80 | H81 | 1.097495 |
| C84 | C85 | 1.539310 |
| C84 | C93 | 1.538751 |
| C84 | C89 | 1.535802 |
| C85 | H86 | 1.097968 |
| C85 | H88 | 1.100766 |
| C85 | H87 | 1.099225 |
| C89 | H90 | 1.098514 |
| C89 | H92 | 1.097770 |
| C89 | H91 | 1.097518 |
| C93 | H96 | 1.100091 |
| C93 | H94 | 1.099185 |
| C93 | H95 | 1.098938 |
| C97 | H98 | 1.105752 |
| C97 | H99 | 1.098848 |
| C97 | C100 | 1.529428 |
| C100 | H103 | 1.100142 |
| C100 | H101 | 1.098366 |
| C100 | H102 | 1.099873 |
| C104 | H106 | 1.097989 |
| C104 | H105 | 1.107507 |
| C104 | C107 | 1.528438 |
| C107 | H109 | 1.100022 |
| C107 | H108 | 1.099351 |
| C107 | H110 | 1.100121 |
| P111 | N115 | 1.683250 |
| P111 | N112 | 1.567739 |
| P111 | N113 | 1.698766 |
| P111 | N114 | 1.712916 |
| N113 | C122 | 1.484765 |
| N113 | C116 | 1.457856 |
| N114 | C135 | 1.493051 |
| N114 | C119 | 1.464739 |
| N115 | C155 | 1.462754 |
| N115 | C148 | 1.462731 |
| C116 | H118 | 1.101973 |
| C116 | C119 | 1.527004 |
| C116 | H117 | 1.107047 |
| C119 | H121 | 1.099645 |
| C119 | H120 | 1.106115 |
| C122 | C127 | 1.541486 |
| C122 | C131 | 1.538793 |
| C122 | C123 | 1.535930 |
| C123 | H124 | 1.097763 |
| C123 | H126 | 1.097280 |
| C123 | H125 | 1.098934 |
| C127 | H128 | 1.098532 |
| C127 | H130 | 1.100540 |
| C127 | H129 | 1.100238 |
| C131 | H133 | 1.099124 |
| C131 | H134 | 1.099834 |
| C131 | H132 | 1.098985 |
| C135 | C144 | 1.538632 |
| C135 | C140 | 1.541262 |
| C135 | C136 | 1.533825 |
| C136 | H137 | 1.097650 |
| C136 | H139 | 1.098039 |
| C136 | H138 | 1.099034 |
| C140 | H141 | 1.099489 |
| C140 | H142 | 1.099584 |
| C140 | H143 | 1.098293 |
| C144 | H147 | 1.098926 |
| C144 | H146 | 1.099355 |
| C144 | H145 | 1.099548 |
| C148 | H150 | 1.099085 |
| C148 | H149 | 1.105295 |
| C148 | C151 | 1.529846 |
| C151 | H154 | 1.098391 |
| C151 | H153 | 1.100132 |
| C151 | H152 | 1.099749 |
| C155 | C158 | 1.529018 |
| C155 | H156 | 1.098455 |
| C155 | H157 | 1.106498 |
| C158 | H160 | 1.098196 |
| C158 | H161 | 1.099882 |
| C158 | H159 | 1.100128 |
| C162 | H163 | 1.106659 |
| C162 | C165 | 1.528341 |
| C162 | H164 | 1.098436 |
| C165 | H168 | 1.098403 |
| C165 | H167 | 1.100016 |
| C165 | H166 | 1.099771 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.853899 | -93.755598 | 2.098302 |
| y | 2.873612 | -2.731772 | 0.141839 |
| z | -4.366798 | 3.878743 | -0.488055 |
| μ [Debye] | 5.4876 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11609.470468 | -11967.140388 | -357.669920 |
| yy | 19301.003621 | -19625.528063 | -324.524443 |
| zz | 18563.432637 | -18900.380805 | -336.948167 |
| xy | -181.380936 | 176.971059 | -4.409877 |
| xz | -251.117674 | 256.633804 | 5.516130 |
| yz | -304.594984 | 305.968412 | 1.373429 |
| 1/3 trace | -339.714177 |
| Anisotropy | 31.566824 |
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 | -4122.202756895 | Eh |
| Empirical dispersive energy correction | -0.194618381 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.803 | (expected value: 3.750) |
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