GENERAL INFO
| Title: | /angle-scan expt-angle-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495346 |
| 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 | 2.514310 |
| Np1 | N112 | 2.140433 |
| Np1 | N17 | 2.139369 |
| Np1 | N61 | 2.146799 |
| C2 | H3 | 1.102484 |
| C2 | H4 | 1.102580 |
| C2 | C5 | 1.460803 |
| C5 | C6 | 1.416920 |
| C5 | C14 | 1.417398 |
| C6 | C8 | 1.392625 |
| C6 | H7 | 1.092571 |
| C8 | C10 | 1.399847 |
| C8 | H9 | 1.092972 |
| C10 | C12 | 1.399932 |
| C10 | H11 | 1.091081 |
| C12 | H13 | 1.093163 |
| C12 | C14 | 1.392636 |
| C14 | H15 | 1.094000 |
| P16 | N19 | 1.718900 |
| P16 | N18 | 1.690299 |
| P16 | N20 | 1.683800 |
| P16 | N17 | 1.568365 |
| N18 | C21 | 1.458110 |
| N18 | C27 | 1.484972 |
| N19 | C24 | 1.463140 |
| N19 | C40 | 1.491172 |
| N20 | C53 | 1.462744 |
| N20 | C162 | 1.461241 |
| C21 | C24 | 1.525741 |
| C21 | H22 | 1.107832 |
| C21 | H23 | 1.101151 |
| C24 | H26 | 1.099888 |
| C24 | H25 | 1.106525 |
| C27 | C32 | 1.539083 |
| C27 | C36 | 1.533316 |
| C27 | C28 | 1.539738 |
| C28 | H31 | 1.099337 |
| C28 | H29 | 1.100669 |
| C28 | H30 | 1.099982 |
| C32 | H34 | 1.099140 |
| C32 | H33 | 1.099907 |
| C32 | H35 | 1.099076 |
| C36 | H38 | 1.098596 |
| C36 | H39 | 1.098443 |
| C36 | H37 | 1.097736 |
| C40 | C41 | 1.541074 |
| C40 | C45 | 1.538723 |
| C40 | C49 | 1.535754 |
| C41 | H44 | 1.099280 |
| C41 | H42 | 1.098046 |
| C41 | H43 | 1.099237 |
| C45 | H47 | 1.099529 |
| C45 | H46 | 1.099133 |
| C45 | H48 | 1.099538 |
| C49 | H52 | 1.098344 |
| C49 | H51 | 1.098973 |
| C49 | H50 | 1.097405 |
| C53 | C56 | 1.529722 |
| C53 | H55 | 1.098707 |
| C53 | H54 | 1.104859 |
| C56 | H59 | 1.099822 |
| C56 | H57 | 1.100209 |
| C56 | H58 | 1.098242 |
| P60 | N61 | 1.570216 |
| P60 | N62 | 1.711340 |
| P60 | N63 | 1.693073 |
| P60 | N64 | 1.684993 |
| N62 | C71 | 1.489744 |
| N62 | C65 | 1.463523 |
| N63 | C68 | 1.457359 |
| N63 | C84 | 1.487558 |
| N64 | C104 | 1.460382 |
| N64 | C97 | 1.462299 |
| C65 | C68 | 1.528233 |
| C65 | H67 | 1.105615 |
| C65 | H66 | 1.099982 |
| C68 | H70 | 1.107443 |
| C68 | H69 | 1.101248 |
| C71 | C76 | 1.539289 |
| C71 | C72 | 1.541328 |
| C71 | C80 | 1.534347 |
| C72 | H75 | 1.099150 |
| C72 | H73 | 1.099757 |
| C72 | H74 | 1.099875 |
| C76 | H77 | 1.099575 |
| C76 | H78 | 1.099474 |
| C76 | H79 | 1.099015 |
| C80 | H81 | 1.097567 |
| C80 | H82 | 1.099251 |
| C80 | H83 | 1.098194 |
| C84 | C93 | 1.538735 |
| C84 | C89 | 1.535907 |
| C84 | C85 | 1.538835 |
| C85 | H88 | 1.100916 |
| C85 | H86 | 1.097743 |
| C85 | H87 | 1.098912 |
| C89 | H91 | 1.097558 |
| C89 | H92 | 1.097426 |
| C89 | H90 | 1.098430 |
| C93 | H95 | 1.099067 |
| C93 | H96 | 1.100127 |
| C93 | H94 | 1.099067 |
| C97 | H98 | 1.105838 |
| C97 | C100 | 1.529368 |
| C97 | H99 | 1.098719 |
| C100 | H102 | 1.099871 |
| C100 | H101 | 1.098307 |
| C100 | H103 | 1.100162 |
| C104 | C107 | 1.528350 |
| C104 | H105 | 1.107678 |
| C104 | H106 | 1.097786 |
| C107 | H109 | 1.100015 |
| C107 | H108 | 1.099469 |
| C107 | H110 | 1.100032 |
| P111 | N115 | 1.683393 |
| P111 | N112 | 1.568566 |
| P111 | N113 | 1.698589 |
| P111 | N114 | 1.712624 |
| N113 | C122 | 1.484514 |
| N113 | C116 | 1.457440 |
| N114 | C119 | 1.464520 |
| N114 | C135 | 1.492941 |
| N115 | C148 | 1.462974 |
| N115 | C155 | 1.462819 |
| C116 | H118 | 1.102243 |
| C116 | C119 | 1.527020 |
| C116 | H117 | 1.107068 |
| C119 | H120 | 1.105764 |
| C119 | H121 | 1.099457 |
| C122 | C127 | 1.541059 |
| C122 | C131 | 1.538700 |
| C122 | C123 | 1.534939 |
| C123 | H125 | 1.098958 |
| C123 | H124 | 1.097436 |
| C123 | H126 | 1.096953 |
| C127 | H130 | 1.100299 |
| C127 | H128 | 1.098673 |
| C127 | H129 | 1.100205 |
| C131 | H133 | 1.099132 |
| C131 | H134 | 1.099853 |
| C131 | H132 | 1.099004 |
| C135 | C136 | 1.533657 |
| C135 | C144 | 1.538667 |
| C135 | C140 | 1.540665 |
| C136 | H139 | 1.098047 |
| C136 | H137 | 1.097568 |
| C136 | H138 | 1.098859 |
| C140 | H141 | 1.099369 |
| C140 | H142 | 1.099455 |
| C140 | H143 | 1.098179 |
| C144 | H147 | 1.098953 |
| C144 | H146 | 1.099401 |
| C144 | H145 | 1.099634 |
| C148 | H150 | 1.098846 |
| C148 | H149 | 1.105388 |
| C148 | C151 | 1.529629 |
| C151 | H154 | 1.098314 |
| C151 | H153 | 1.100185 |
| C151 | H152 | 1.099683 |
| C155 | H156 | 1.098258 |
| C155 | H157 | 1.106342 |
| C155 | C158 | 1.528972 |
| C158 | H160 | 1.098174 |
| C158 | H161 | 1.099963 |
| C158 | H159 | 1.100048 |
| C162 | H164 | 1.098279 |
| C162 | H163 | 1.106999 |
| C162 | C165 | 1.528399 |
| C165 | H168 | 1.098632 |
| C165 | H167 | 1.099872 |
| C165 | H166 | 1.099854 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.879855 | -93.834148 | 2.045707 |
| y | 2.812219 | -2.553398 | 0.258821 |
| z | -0.576248 | 0.086857 | -0.489391 |
| μ [Debye] | 5.3867 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11293.201416 | -11650.191208 | -356.989792 |
| yy | 19325.001605 | -19649.954124 | -324.952519 |
| zz | 18515.755718 | -18852.643249 | -336.887531 |
| xy | -514.703334 | 509.008484 | -5.694850 |
| xz | -18.927774 | 23.643170 | 4.715396 |
| yz | -80.258427 | 83.487685 | 3.229258 |
| 1/3 trace | -339.609947 |
| Anisotropy | 31.332878 |
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 | -4122.204192855 | Eh |
| Empirical dispersive energy correction | -0.195961537 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.805 | (expected value: 3.750) |
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