GENERAL INFO
| Title: | /angle-scan 115-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495332 |
| 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 | 2.141965 |
| Np1 | C2 | 2.527045 |
| Np1 | N17 | 2.136200 |
| Np1 | N61 | 2.148925 |
| C2 | H3 | 1.102718 |
| C2 | C5 | 1.460438 |
| C2 | H4 | 1.099534 |
| C5 | C6 | 1.418167 |
| C5 | C14 | 1.419054 |
| C6 | H7 | 1.093044 |
| C6 | C8 | 1.392410 |
| C8 | H9 | 1.093049 |
| C8 | C10 | 1.400000 |
| C10 | H11 | 1.091119 |
| C10 | C12 | 1.399666 |
| C12 | C14 | 1.392432 |
| C12 | H13 | 1.093052 |
| C14 | H15 | 1.092383 |
| P16 | N18 | 1.690110 |
| P16 | N19 | 1.718612 |
| P16 | N20 | 1.684354 |
| P16 | N17 | 1.567776 |
| N18 | C21 | 1.457661 |
| N18 | C27 | 1.484839 |
| N19 | C24 | 1.463195 |
| N19 | C40 | 1.491179 |
| N20 | C53 | 1.462823 |
| N20 | C162 | 1.461070 |
| C21 | H23 | 1.101340 |
| C21 | H22 | 1.107891 |
| C21 | C24 | 1.526304 |
| C24 | H25 | 1.106119 |
| C24 | H26 | 1.099966 |
| C27 | C32 | 1.539360 |
| C27 | C36 | 1.534470 |
| C27 | C28 | 1.539901 |
| C28 | H29 | 1.100702 |
| C28 | H31 | 1.099525 |
| C28 | H30 | 1.099950 |
| C32 | H34 | 1.099167 |
| C32 | H33 | 1.099938 |
| C32 | H35 | 1.099035 |
| C36 | H38 | 1.098925 |
| C36 | H39 | 1.098281 |
| C36 | H37 | 1.097648 |
| C40 | C45 | 1.538622 |
| C40 | C49 | 1.535730 |
| C40 | C41 | 1.541193 |
| C41 | H43 | 1.099392 |
| C41 | H42 | 1.098028 |
| C41 | H44 | 1.099193 |
| C45 | H47 | 1.099517 |
| C45 | H48 | 1.099589 |
| C45 | H46 | 1.099152 |
| C49 | H52 | 1.098380 |
| C49 | H51 | 1.098966 |
| C49 | H50 | 1.097398 |
| C53 | C56 | 1.529532 |
| C53 | H55 | 1.098391 |
| C53 | H54 | 1.105174 |
| C56 | H59 | 1.099892 |
| C56 | H57 | 1.100139 |
| C56 | H58 | 1.098328 |
| P60 | N62 | 1.712651 |
| P60 | N63 | 1.693928 |
| P60 | N61 | 1.569822 |
| P60 | N64 | 1.684679 |
| N62 | C71 | 1.489431 |
| N62 | C65 | 1.463394 |
| N63 | C68 | 1.457385 |
| N63 | C84 | 1.486089 |
| N64 | C104 | 1.460388 |
| N64 | C97 | 1.462293 |
| C65 | H67 | 1.106289 |
| C65 | C68 | 1.526876 |
| C65 | H66 | 1.099878 |
| C68 | H69 | 1.101166 |
| C68 | H70 | 1.107606 |
| C71 | C72 | 1.540959 |
| C71 | C76 | 1.539311 |
| C71 | C80 | 1.534193 |
| C72 | H75 | 1.099214 |
| C72 | H73 | 1.099874 |
| C72 | H74 | 1.099826 |
| C76 | H79 | 1.099072 |
| C76 | H77 | 1.099535 |
| C76 | H78 | 1.099469 |
| C80 | H83 | 1.098204 |
| C80 | H82 | 1.099214 |
| C80 | H81 | 1.097529 |
| C84 | C85 | 1.538852 |
| C84 | C89 | 1.535269 |
| C84 | C93 | 1.538949 |
| C85 | H86 | 1.097908 |
| C85 | H88 | 1.100880 |
| C85 | H87 | 1.098596 |
| C89 | H90 | 1.098577 |
| C89 | H92 | 1.097289 |
| C89 | H91 | 1.098034 |
| C93 | H94 | 1.099238 |
| C93 | H96 | 1.099950 |
| C93 | H95 | 1.099087 |
| C97 | H98 | 1.106102 |
| C97 | C100 | 1.529155 |
| C97 | H99 | 1.098588 |
| C100 | H102 | 1.099809 |
| C100 | H103 | 1.100121 |
| C100 | H101 | 1.098314 |
| C104 | C107 | 1.528083 |
| C104 | H105 | 1.107536 |
| C104 | H106 | 1.097764 |
| C107 | H109 | 1.100054 |
| C107 | H108 | 1.099374 |
| C107 | H110 | 1.099836 |
| P111 | N112 | 1.568462 |
| P111 | N115 | 1.684262 |
| P111 | N113 | 1.697571 |
| P111 | N114 | 1.712691 |
| N113 | C122 | 1.483782 |
| N113 | C116 | 1.457098 |
| N114 | C135 | 1.492223 |
| N114 | C119 | 1.463966 |
| N115 | C148 | 1.462955 |
| N115 | C155 | 1.462099 |
| C116 | H118 | 1.102235 |
| C116 | C119 | 1.527221 |
| C116 | H117 | 1.107221 |
| C119 | H121 | 1.099443 |
| C119 | H120 | 1.105851 |
| C122 | C131 | 1.538744 |
| C122 | C127 | 1.540950 |
| C122 | C123 | 1.535217 |
| C123 | H125 | 1.098906 |
| C123 | H124 | 1.097446 |
| C123 | H126 | 1.097363 |
| C127 | H129 | 1.100154 |
| C127 | H130 | 1.100417 |
| C127 | H128 | 1.098393 |
| C131 | H132 | 1.099030 |
| C131 | H134 | 1.099841 |
| C131 | H133 | 1.099147 |
| C135 | C136 | 1.533509 |
| C135 | C144 | 1.538554 |
| C135 | C140 | 1.540529 |
| C136 | H138 | 1.098817 |
| C136 | H137 | 1.097653 |
| C136 | H139 | 1.098074 |
| C140 | H141 | 1.099471 |
| C140 | H142 | 1.099529 |
| C140 | H143 | 1.098069 |
| C144 | H147 | 1.098926 |
| C144 | H146 | 1.099395 |
| C144 | H145 | 1.099678 |
| C148 | H149 | 1.105753 |
| C148 | H150 | 1.098605 |
| C148 | C151 | 1.529401 |
| C151 | H154 | 1.098395 |
| C151 | H153 | 1.100135 |
| C151 | H152 | 1.099718 |
| C155 | H157 | 1.106812 |
| C155 | H156 | 1.097942 |
| C155 | C158 | 1.528726 |
| C158 | H161 | 1.099949 |
| C158 | H160 | 1.098401 |
| C158 | H159 | 1.099815 |
| C162 | C165 | 1.528129 |
| C162 | H164 | 1.098121 |
| C162 | H163 | 1.107410 |
| C165 | H166 | 1.100038 |
| C165 | H167 | 1.099672 |
| C165 | H168 | 1.098865 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.797440 | -95.867218 | 1.930222 |
| y | 2.381883 | -2.179574 | 0.202309 |
| z | 5.728970 | -6.188858 | -0.459888 |
| μ [Debye] | 5.0696 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11176.244964 | -11532.640504 | -356.395540 |
| yy | 19049.206344 | -19373.727802 | -324.521458 |
| zz | 18686.319493 | -19023.432820 | -337.113328 |
| xy | -1078.659844 | 1073.369201 | -5.290643 |
| xz | -185.411959 | 189.426305 | 4.014346 |
| yz | -24.118615 | 27.522296 | 3.403681 |
| 1/3 trace | -339.343442 |
| Anisotropy | 30.663183 |
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 | -4122.204949740 | Eh |
| Empirical dispersive energy correction | -0.196763709 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.806 | (expected value: 3.750) |
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