GENERAL INFO
| Title: | /angle-scan 110-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495330 |
| 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 | N112 | 2.143786 |
| Np1 | C2 | 2.534340 |
| Np1 | N17 | 2.136374 |
| Np1 | N61 | 2.151442 |
| C2 | H3 | 1.101234 |
| C2 | H4 | 1.098099 |
| C2 | C5 | 1.458824 |
| C5 | C6 | 1.419368 |
| C5 | C14 | 1.420172 |
| C6 | H7 | 1.092969 |
| C6 | C8 | 1.392040 |
| C8 | H9 | 1.093021 |
| C8 | C10 | 1.400107 |
| C10 | H11 | 1.091125 |
| C10 | C12 | 1.399408 |
| C12 | C14 | 1.392432 |
| C12 | H13 | 1.093015 |
| C14 | H15 | 1.091913 |
| P16 | N18 | 1.690336 |
| P16 | N19 | 1.718409 |
| P16 | N20 | 1.684680 |
| P16 | N17 | 1.567769 |
| N18 | C21 | 1.457395 |
| N18 | C27 | 1.484573 |
| N19 | C40 | 1.490790 |
| N19 | C24 | 1.463071 |
| N20 | C53 | 1.462831 |
| N20 | C162 | 1.460866 |
| C21 | H23 | 1.101406 |
| C21 | H22 | 1.107952 |
| C21 | C24 | 1.526330 |
| C24 | H25 | 1.105932 |
| C24 | H26 | 1.100041 |
| C27 | C32 | 1.539416 |
| C27 | C36 | 1.534501 |
| C27 | C28 | 1.539784 |
| C28 | H31 | 1.099541 |
| C28 | H29 | 1.100728 |
| C28 | H30 | 1.099946 |
| C32 | H34 | 1.099175 |
| C32 | H33 | 1.099937 |
| C32 | H35 | 1.099032 |
| C36 | H37 | 1.097722 |
| C36 | H38 | 1.098912 |
| C36 | H39 | 1.098300 |
| C40 | C45 | 1.538681 |
| C40 | C49 | 1.535643 |
| C40 | C41 | 1.540995 |
| C41 | H43 | 1.099324 |
| C41 | H42 | 1.098066 |
| C41 | H44 | 1.099139 |
| C45 | H46 | 1.099152 |
| C45 | H48 | 1.099577 |
| C45 | H47 | 1.099514 |
| C49 | H52 | 1.098413 |
| C49 | H51 | 1.098988 |
| C49 | H50 | 1.097392 |
| C53 | C56 | 1.529482 |
| C53 | H55 | 1.098257 |
| C53 | H54 | 1.105294 |
| C56 | H59 | 1.099878 |
| C56 | H57 | 1.100123 |
| C56 | H58 | 1.098350 |
| P60 | N62 | 1.713289 |
| P60 | N63 | 1.694180 |
| P60 | N61 | 1.569930 |
| P60 | N64 | 1.685040 |
| N62 | C71 | 1.488970 |
| N62 | C65 | 1.463140 |
| N63 | C68 | 1.456997 |
| N63 | C84 | 1.485211 |
| N64 | C97 | 1.462175 |
| N64 | C104 | 1.460310 |
| C65 | H67 | 1.106309 |
| C65 | C68 | 1.526416 |
| C65 | H66 | 1.099843 |
| C68 | H69 | 1.101259 |
| C68 | H70 | 1.107717 |
| C71 | C72 | 1.540760 |
| C71 | C76 | 1.539401 |
| C71 | C80 | 1.533845 |
| C72 | H73 | 1.099901 |
| C72 | H75 | 1.099249 |
| C72 | H74 | 1.099800 |
| C76 | H79 | 1.099105 |
| C76 | H77 | 1.099542 |
| C76 | H78 | 1.099463 |
| C80 | H83 | 1.098207 |
| C80 | H82 | 1.099146 |
| C80 | H81 | 1.097481 |
| C84 | C89 | 1.534937 |
| C84 | C93 | 1.539165 |
| C84 | C85 | 1.539040 |
| C85 | H86 | 1.097789 |
| C85 | H87 | 1.098665 |
| C85 | H88 | 1.100801 |
| C89 | H90 | 1.098519 |
| C89 | H92 | 1.097326 |
| C89 | H91 | 1.097910 |
| C93 | H96 | 1.099892 |
| C93 | H94 | 1.099312 |
| C93 | H95 | 1.099089 |
| C97 | H98 | 1.106250 |
| C97 | C100 | 1.529119 |
| C97 | H99 | 1.098512 |
| C100 | H102 | 1.099805 |
| C100 | H101 | 1.098335 |
| C100 | H103 | 1.100119 |
| C104 | C107 | 1.528043 |
| C104 | H105 | 1.107570 |
| C104 | H106 | 1.097716 |
| C107 | H108 | 1.099293 |
| C107 | H109 | 1.100083 |
| C107 | H110 | 1.099751 |
| P111 | N112 | 1.568552 |
| P111 | N115 | 1.684510 |
| P111 | N113 | 1.697946 |
| P111 | N114 | 1.713269 |
| N113 | C122 | 1.483231 |
| N113 | C116 | 1.456936 |
| N114 | C135 | 1.491798 |
| N114 | C119 | 1.463901 |
| N115 | C148 | 1.462873 |
| N115 | C155 | 1.461972 |
| C116 | H118 | 1.102373 |
| C116 | C119 | 1.527190 |
| C116 | H117 | 1.107219 |
| C119 | H120 | 1.105885 |
| C119 | H121 | 1.099356 |
| C122 | C131 | 1.538797 |
| C122 | C127 | 1.541038 |
| C122 | C123 | 1.535103 |
| C123 | H125 | 1.098904 |
| C123 | H124 | 1.097282 |
| C123 | H126 | 1.097446 |
| C127 | H130 | 1.100323 |
| C127 | H128 | 1.098335 |
| C127 | H129 | 1.100193 |
| C131 | H134 | 1.099862 |
| C131 | H132 | 1.099049 |
| C131 | H133 | 1.099164 |
| C135 | C136 | 1.533327 |
| C135 | C140 | 1.540082 |
| C135 | C144 | 1.538566 |
| C136 | H138 | 1.098803 |
| C136 | H137 | 1.097572 |
| C136 | H139 | 1.098049 |
| C140 | H143 | 1.097940 |
| C140 | H142 | 1.099593 |
| C140 | H141 | 1.099495 |
| C144 | H147 | 1.098882 |
| C144 | H146 | 1.099391 |
| C144 | H145 | 1.099703 |
| C148 | H149 | 1.105940 |
| C148 | H150 | 1.098510 |
| C148 | C151 | 1.529301 |
| C151 | H154 | 1.098390 |
| C151 | H153 | 1.100119 |
| C151 | H152 | 1.099729 |
| C155 | H157 | 1.107013 |
| C155 | H156 | 1.097941 |
| C155 | C158 | 1.528702 |
| C158 | H161 | 1.099972 |
| C158 | H160 | 1.098397 |
| C158 | H159 | 1.099766 |
| C162 | C165 | 1.528121 |
| C162 | H164 | 1.098031 |
| C162 | H163 | 1.107553 |
| C165 | H167 | 1.099622 |
| C165 | H168 | 1.098944 |
| C165 | H166 | 1.100081 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 96.972316 | -95.112176 | 1.860141 |
| y | 0.937651 | -0.754701 | 0.182949 |
| z | 8.288426 | -8.697302 | -0.408876 |
| μ [Debye] | 4.8632 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11030.743881 | -11386.586219 | -355.842337 |
| yy | 19064.316878 | -19389.206040 | -324.889162 |
| zz | 18668.572422 | -19005.523958 | -336.951536 |
| xy | -1077.949944 | 1072.907819 | -5.042124 |
| xz | -181.591654 | 185.046408 | 3.454754 |
| yz | -80.420463 | 83.957257 | 3.536794 |
| 1/3 trace | -339.227678 |
| Anisotropy | 29.661977 |
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 | -4122.205089157 | Eh |
| Empirical dispersive energy correction | -0.197358882 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.809 | (expected value: 3.750) |
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