GENERAL INFO

Title: /functional-test/CeBn TPSS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495352
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (tpss, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -0
Multiplicity 1

Bond distances

Atom1 Atom2 Distance
Ce1 C4 2.580948
Ce1 N3 2.188644
Ce1 N8 2.187806
Ce1 N10 2.184011
P2 C45 1.929278
P2 C19 1.928736
P2 N3 1.576834
P2 C32 1.930339
C4 H5 1.096115
C4 C9 1.453464
C4 H6 1.096278
P7 C58 1.929377
P7 C71 1.929258
P7 C84 1.928418
P7 N8 1.577005
C9 C11 1.420031
C9 C97 1.419910
N10 P99 1.579931
C11 C13 1.391092
C11 H12 1.088951
C13 H14 1.088260
C13 C15 1.398957
C15 H16 1.086363
C15 C17 1.398643
C17 C97 1.391072
C17 H18 1.088228
C19 C24 1.545458
C19 C28 1.541083
C19 C20 1.543893
C20 H21 1.092728
C20 H23 1.092756
C20 H22 1.097985
C24 H27 1.092743
C24 H26 1.098037
C24 H25 1.090331
C28 H29 1.093219
C28 H31 1.092892
C28 H30 1.098630
C32 C33 1.544747
C32 C41 1.544420
C32 C37 1.540988
C33 H36 1.092396
C33 H34 1.093706
C33 H35 1.097813
C37 H39 1.098638
C37 H38 1.092819
C37 H40 1.093318
C41 H43 1.097978
C41 H44 1.092980
C41 H42 1.090686
C45 C54 1.540843
C45 C46 1.544331
C45 C50 1.545620
C46 H48 1.098020
C46 H47 1.093704
C46 H49 1.092764
C50 H53 1.093143
C50 H52 1.098187
C50 H51 1.090686
C54 H57 1.093139
C54 H55 1.092978
C54 H56 1.098726
C58 C63 1.544891
C58 C59 1.544880
C58 C67 1.541185
C59 H62 1.093618
C59 H61 1.097765
C59 H60 1.092469
C63 H64 1.092591
C63 H65 1.098033
C63 H66 1.090373
C67 H70 1.092889
C67 H69 1.098605
C67 H68 1.093208
C71 C76 1.540872
C71 C80 1.545947
C71 C72 1.544047
C72 H75 1.092983
C72 H74 1.098102
C72 H73 1.092755
C76 H77 1.092952
C76 H79 1.093079
C76 H78 1.098704
C80 H83 1.090549
C80 H81 1.093219
C80 H82 1.098106
C84 C89 1.544098
C84 C85 1.540895
C84 C93 1.545157
C85 H88 1.093206
C85 H87 1.098701
C85 H86 1.092999
C89 H92 1.092949
C89 H91 1.098015
C89 H90 1.092669
C93 H95 1.098199
C93 H96 1.090451
C93 H94 1.092782
C97 H98 1.089081
P99 C100 1.927249
P99 C126 1.924332
P99 C113 1.929652
C100 C101 1.541089
C100 C109 1.544114
C100 C105 1.545298
C101 H103 1.098773
C101 H102 1.092843
C101 H104 1.093048
C105 H107 1.092733
C105 H108 1.098238
C105 H106 1.089832
C109 H111 1.098011
C109 H112 1.093591
C109 H110 1.092750
C113 C118 1.543934
C113 C122 1.540963
C113 C114 1.545602
C114 H116 1.093214
C114 H115 1.090444
C114 H117 1.098310
C118 H121 1.092460
C118 H120 1.092829
C118 H119 1.098108
C122 H125 1.093060
C122 H123 1.092874
C122 H124 1.098764
C126 C135 1.544565
C126 C131 1.541520
C126 C127 1.545322
C127 H129 1.097745
C127 H128 1.092349
C127 H130 1.090431
C131 H132 1.098448
C131 H134 1.093171
C131 H133 1.093096
C135 H136 1.092909
C135 H137 1.097282
C135 H138 1.092689

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6029.144637 -6029.153331 -0.008694
y 9997.463676 -9998.788146 -1.324470
z 11100.207945 -11101.780260 -1.572315
μ [Debye] 5.2254

Quadrupole moment

NUC ELEC TOTAL
xx 96003.268725 -96264.867697 -261.598972
yy 236093.951269 -236429.739553 -335.788284
zz 290919.702427 -291275.196196 -355.493769
xy 135201.382700 -135222.675559 -21.292859
xz 150194.585495 -150216.910800 -22.325305
yz 247947.173725 -248031.261996 -84.088270
1/3 trace -317.627008
Anisotropy 177.263147

Orbitals specifications

Serial 1
Label a
Occupied orbitals 221
Secondary orbitals 1937
Number of basis functions 2158

Frontier orbitals

All Homo/Lumo range:

Final results

Total energy tpss -3355.958498950 Eh

IR spectrum

Selected frequency :


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