GENERAL INFO

Title: /functional-test/CeBn PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495348
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization TS
Method(s): DFT (pbe, 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 2.606504
Ce1 N3 2.181831
Ce1 N8 2.190188
Ce1 N10 2.189872
P2 C45 1.940256
P2 C19 1.940601
P2 C32 1.941401
P2 N3 1.580873
C4 H5 1.093718
C4 H6 1.097943
C4 C9 1.434933
P7 C71 1.941188
P7 C84 1.939734
P7 N8 1.580673
P7 C58 1.941331
C9 C11 1.427542
C9 C97 1.426944
N10 P99 1.583699
C11 H12 1.093456
C11 C13 1.388882
C13 C15 1.403552
C13 H14 1.092995
C15 C17 1.397253
C15 H16 1.090779
C17 C97 1.394698
C17 H18 1.092869
C19 C20 1.539674
C19 C24 1.541151
C19 C28 1.537378
C20 H23 1.096940
C20 H22 1.102618
C20 H21 1.097316
C24 H27 1.097854
C24 H26 1.102495
C24 H25 1.094660
C28 H30 1.103286
C28 H31 1.097062
C28 H29 1.097607
C32 C37 1.537175
C32 C33 1.540671
C32 C41 1.540113
C33 H35 1.102394
C33 H34 1.098244
C33 H36 1.096756
C37 H39 1.103286
C37 H40 1.097525
C37 H38 1.097182
C41 H42 1.095067
C41 H43 1.102425
C41 H44 1.098219
C45 C46 1.540350
C45 C50 1.541235
C45 C54 1.537002
C46 H48 1.102611
C46 H47 1.098344
C46 H49 1.096934
C50 H53 1.098226
C50 H52 1.102584
C50 H51 1.095100
C54 H57 1.097307
C54 H55 1.097460
C54 H56 1.103409
C58 C63 1.540634
C58 C59 1.540479
C58 C67 1.537626
C59 H62 1.098118
C59 H60 1.096581
C59 H61 1.102373
C63 H65 1.102426
C63 H66 1.094636
C63 H64 1.097882
C67 H70 1.097498
C67 H69 1.103160
C67 H68 1.097203
C71 C76 1.537262
C71 C80 1.541444
C71 C72 1.540015
C72 H74 1.102659
C72 H73 1.096901
C72 H75 1.097628
C76 H77 1.097189
C76 H79 1.097508
C76 H78 1.103354
C80 H82 1.102609
C80 H83 1.094714
C80 H81 1.098340
C84 C89 1.539611
C84 C85 1.537167
C84 C93 1.541221
C85 H88 1.097477
C85 H87 1.103282
C85 H86 1.097265
C89 H92 1.097729
C89 H90 1.096932
C89 H91 1.102440
C93 H96 1.094857
C93 H94 1.097886
C93 H95 1.102521
C97 H98 1.093767
P99 C100 1.938651
P99 C126 1.935810
P99 C113 1.941310
C100 C101 1.537266
C100 C109 1.539851
C100 C105 1.541357
C101 H104 1.097454
C101 H103 1.103426
C101 H102 1.097090
C105 H106 1.094380
C105 H107 1.097978
C105 H108 1.102653
C109 H111 1.102623
C109 H112 1.098103
C109 H110 1.096902
C113 C118 1.539856
C113 C122 1.537358
C113 C114 1.541124
C114 H116 1.098192
C114 H115 1.094777
C114 H117 1.102625
C118 H121 1.096712
C118 H120 1.097370
C118 H119 1.102629
C122 H125 1.097427
C122 H123 1.097064
C122 H124 1.103365
C126 C135 1.540269
C126 C127 1.541531
C126 C131 1.537707
C127 H130 1.094794
C127 H128 1.097382
C127 H129 1.102277
C131 H133 1.097575
C131 H134 1.097328
C131 H132 1.103200
C135 H137 1.102307
C135 H138 1.097831
C135 H136 1.097067

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6026.632593 -6026.710331 -0.077738
y 10008.450678 -10009.662774 -1.212096
z 11106.903623 -11108.186214 -1.282590
μ [Debye] 4.4898

Quadrupole moment

NUC ELEC TOTAL
xx 95579.751910 -95846.844955 -267.093045
yy 237039.432760 -237371.573051 -332.140291
zz 290097.542598 -290436.882082 -339.339483
xy 135185.864320 -135206.802679 -20.938359
xz 150009.374335 -150029.380023 -20.005688
yz 248123.536655 -248196.577449 -73.040794
1/3 trace -312.857606
Anisotropy 152.551828

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 pbe -3352.652944463 Eh

IR spectrum

Selected frequency :


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