GENERAL INFO

Title: /functional-test/CeBn PBE-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495349
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C43H88CeN3P3
Calculation type: Geometry optimization Minimum
Method(s): DFT (pbe, D3, 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 N3 2.169923
Ce1 N8 2.172013
Ce1 C4 2.640077
Ce1 C9 2.922803
Ce1 N10 2.170179
P2 C45 1.933044
P2 C19 1.933738
P2 C32 1.935575
P2 N3 1.577659
C4 H5 1.093115
C4 C9 1.428681
C4 H6 1.097007
P7 C58 1.933030
P7 C71 1.933827
P7 C84 1.931351
P7 N8 1.576637
C9 C11 1.429706
C9 C97 1.429607
N10 P99 1.579425
C11 H12 1.093358
C11 C13 1.388019
C13 C15 1.404144
C13 H14 1.092806
C15 C17 1.396550
C15 H16 1.090465
C17 C97 1.395211
C17 H18 1.092780
C19 C20 1.539332
C19 C24 1.541754
C19 C28 1.536238
C20 H22 1.102465
C20 H21 1.096433
C20 H23 1.096675
C24 H26 1.102217
C24 H27 1.097813
C24 H25 1.094295
C28 H30 1.103081
C28 H31 1.097038
C28 H29 1.097515
C32 C33 1.539876
C32 C37 1.536637
C32 C41 1.540576
C33 H35 1.102152
C33 H34 1.097742
C33 H36 1.096533
C37 H38 1.097048
C37 H39 1.103009
C37 H40 1.097306
C41 H43 1.102058
C41 H42 1.094540
C41 H44 1.098748
C45 C54 1.535903
C45 C46 1.539745
C45 C50 1.541620
C46 H48 1.102409
C46 H47 1.097226
C46 H49 1.096623
C50 H53 1.098449
C50 H52 1.102332
C50 H51 1.094895
C54 H57 1.097137
C54 H56 1.103195
C54 H55 1.097467
C58 C63 1.541738
C58 C67 1.536608
C58 C59 1.540414
C59 H61 1.102077
C59 H62 1.097511
C59 H60 1.096337
C63 H64 1.098259
C63 H65 1.102207
C63 H66 1.094627
C67 H70 1.097555
C67 H68 1.096990
C67 H69 1.102929
C71 C76 1.536235
C71 C80 1.542157
C71 C72 1.539528
C72 H75 1.096923
C72 H74 1.102325
C72 H73 1.096660
C76 H77 1.097071
C76 H79 1.097394
C76 H78 1.103064
C80 H83 1.094396
C80 H81 1.098767
C80 H82 1.102245
C84 C89 1.538763
C84 C85 1.536430
C84 C93 1.541851
C85 H88 1.097612
C85 H87 1.103048
C85 H86 1.096880
C89 H90 1.096654
C89 H91 1.102244
C89 H92 1.097198
C93 H96 1.094663
C93 H94 1.098288
C93 H95 1.102431
C97 H98 1.093613
P99 C100 1.930673
P99 C126 1.927685
P99 C113 1.933335
C100 C101 1.536119
C100 C105 1.541724
C100 C109 1.539235
C101 H104 1.097412
C101 H103 1.103091
C101 H102 1.097083
C105 H107 1.098071
C105 H106 1.094131
C105 H108 1.102209
C109 H112 1.098194
C109 H111 1.102433
C109 H110 1.096348
C113 C122 1.536389
C113 C118 1.539813
C113 C114 1.541930
C114 H116 1.098477
C114 H115 1.094677
C114 H117 1.102343
C118 H119 1.102438
C118 H121 1.096548
C118 H120 1.096723
C122 H125 1.097636
C122 H123 1.097045
C122 H124 1.103087
C126 C127 1.542041
C126 C135 1.540035
C126 C131 1.536438
C127 H128 1.097392
C127 H129 1.101975
C127 H130 1.094493
C131 H133 1.097452
C131 H134 1.097181
C131 H132 1.102996
C135 H137 1.102200
C135 H138 1.097770
C135 H136 1.096876

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 6028.036704 -6028.196414 -0.159711
y 10017.686950 -10018.922317 -1.235367
z 11111.460446 -11112.721542 -1.261096
μ [Debye] 4.5054

Quadrupole moment

NUC ELEC TOTAL
xx 95234.507046 -95505.097315 -270.590269
yy 236992.715717 -237326.600639 -333.884922
zz 290005.580386 -290343.587821 -338.007435
xy 135344.696117 -135367.743667 -23.047550
xz 150085.209111 -150107.437197 -22.228086
yz 248650.842736 -248723.857682 -73.014946
1/3 trace -314.160876
Anisotropy 152.818587

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 -3352.805846067 Eh
D3 Dispersion correction -0.155680105

IR spectrum

Selected frequency :


Report data Creative Commons License
This HTML file Creative Commons License