GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-24-t5/3aa-adbrettphos-24-t5-orcasp 3aa-adbrettphos-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5102
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C53H74BO7PPd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 P31 2.442650
Pd1 O27 1.987970
Pd1 O2 2.225051
Pd1 C10 2.017029
O2 H3 0.980893
O2 B4 1.406284
B4 O6 1.360642
B4 O5 1.372650
O5 H30 0.973058
O6 H29 0.988806
O7 H8 0.976081
O7 H9 0.988035
C10 C11 1.400455
C10 C12 1.433982
C11 C15 1.430936
C11 H22 1.104365
C12 C13 1.388634
C12 H20 1.101194
C13 H21 1.102486
C13 C14 1.426035
C14 C15 1.442625
C14 C19 1.425422
C15 C16 1.426037
C16 C17 1.387231
C16 H25 1.101606
C17 H26 1.100830
C17 C18 1.421664
C18 C19 1.387389
C18 H23 1.100602
C19 H24 1.101571
O27 H28 0.977655
P31 C57 1.928042
P31 C32 1.920951
P31 C82 1.912440
C32 C51 1.546192
C32 C54 1.560315
C32 C33 1.540023
C33 C36 1.543717
C33 H35 1.108901
C33 H34 1.104833
C36 C38 1.538659
C36 H37 1.111417
C36 C48 1.539082
C38 H47 1.111965
C38 H39 1.108693
C38 C40 1.538664
C40 C51 1.541482
C40 C42 1.536615
C40 H41 1.111725
C42 H46 1.111683
C42 H45 1.111720
C42 C43 1.537493
C43 C54 1.542284
C43 H44 1.110897
C43 C48 1.540576
C48 H50 1.111581
C48 H49 1.111703
C51 H53 1.108958
C51 H52 1.101582
C54 H56 1.111718
C54 H55 1.102657
C57 C58 1.549847
C57 C76 1.550195
C57 C79 1.540738
C58 H60 1.106479
C58 C61 1.542157
C58 H59 1.109776
C61 C73 1.540148
C61 H62 1.111019
C61 C63 1.536624
C63 H64 1.110224
C63 H72 1.111772
C63 C65 1.536727
C65 H66 1.111390
C65 C76 1.542755
C65 C67 1.539879
C67 H71 1.111621
C67 H70 1.111784
C67 C68 1.539113
C68 C73 1.540414
C68 C79 1.544911
C68 H69 1.111761
C73 H74 1.111975
C73 H75 1.111512
C76 H77 1.108045
C76 H78 1.106203
C79 H80 1.105354
C79 H81 1.110019
C82 C99 1.435223
C82 C83 1.445366
C83 O94 1.359811
C83 C84 1.402082
C84 C86 1.394128
C84 H85 1.096699
C86 H87 1.097269
C86 C88 1.399260
C88 O89 1.370305
C88 C99 1.431204
O89 C90 1.413749
C90 H91 1.105703
C90 H92 1.113621
C90 H93 1.113277
O94 C95 1.419849
C95 H98 1.108951
C95 H97 1.112229
C95 H96 1.104753
C99 C100 1.509872
C100 C127 1.422452
C100 C101 1.429210
C101 C112 1.406224
C101 C102 1.530684
C102 C103 1.540718
C102 C108 1.536218
C102 H107 1.108626
C103 H105 1.104185
C103 H106 1.109993
C103 H104 1.108697
C108 H110 1.109341
C108 H111 1.105933
C108 H109 1.107694
C112 H113 1.101200
C112 C114 1.404043
C114 C115 1.403534
C114 C117 1.522306
C115 H116 1.101001
C115 C127 1.406936
C117 C119 1.539137
C117 C123 1.537222
C117 H118 1.112127
C119 H121 1.108321
C119 H122 1.110010
C119 H120 1.109594
C123 H126 1.109257
C123 H125 1.109837
C123 H124 1.107885
C127 C128 1.526956
C128 H129 1.107046
C128 C134 1.538352
C128 C130 1.541223
C130 H131 1.104350
C130 H133 1.110215
C130 H132 1.109690
C134 H137 1.109049
C134 H135 1.109628
C134 H136 1.106198

Solvation input

CPCM Dielectric -0.01939390Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -3076.38939987 Eh
Nuclear Repulsion 11897.44880165 Eh
Electronic Energy -14973.83820152 Eh
One Electron Energy -27975.95254419 Eh
Two Electron Energy 13002.11434267 Eh
Potential Energy -6062.25305360 Eh
Kinetic Energy 2985.86365373 Eh
Virial Ratio 2.03031811
MP2 Energy -3081.5988008 Eh
Dispersion correction -0.134590961 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 219.60319 -216.80713 2.79606
y 18.09907 -18.28345 -0.18438
z -46.03707 47.09142 1.05435
μ [Debye] 7.60995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3076.38939987 Eh
CPCM Dielectric -0.0193939 Eh
Nuclear Repulsion 11897.44880165 Eh
MP2 Energy -3081.5988008 Eh
Dispersion correction -0.134590961 Eh

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