GENERAL INFO

Title: /3i-xphos/3i-xphos-37-yb 3i-xphos-37-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1105
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 O4 2.122895
Pd1 O2 1.996645
Pd1 O28 2.127817
Pd1 P31 2.252061
O2 H3 0.981483
O4 H6 0.985056
O4 B7 1.546297
O5 B7 1.430051
O5 H26 0.974588
B7 C9 1.628232
B7 O8 1.516592
O8 H27 0.972763
C9 C11 1.433407
C9 C10 1.392843
C10 H21 1.103551
C10 C14 1.426420
C11 H19 1.102484
C11 C12 1.387204
C12 C13 1.427172
C12 H20 1.102357
C13 C18 1.425492
C13 C14 1.442521
C14 C15 1.426179
C15 H24 1.101727
C15 C16 1.388060
C16 C17 1.421574
C16 H25 1.100917
C17 C18 1.388372
C17 H22 1.100698
C18 H23 1.101840
O28 H29 0.987540
O28 H30 1.050669
P31 C97 1.869859
P31 C49 1.857547
P31 C32 1.875165
C32 H45 1.111771
C32 C46 1.536656
C32 C33 1.537901
C33 H43 1.105431
C33 H44 1.109967
C33 C34 1.533441
C34 H35 1.110579
C34 H36 1.112896
C34 C37 1.533502
C37 H39 1.113500
C37 C40 1.533595
C37 H38 1.110263
C40 H42 1.110325
C40 C46 1.538173
C40 H41 1.113300
C46 H48 1.108230
C46 H47 1.113267
C49 C50 1.415051
C49 C58 1.421577
C50 H57 1.098703
C50 C51 1.399970
C51 C53 1.401304
C51 H52 1.100270
C53 H54 1.100377
C53 C55 1.399459
C55 C58 1.413874
C55 H56 1.100157
C58 C59 1.499612
C59 C60 1.419415
C59 C86 1.427348
C60 C71 1.412879
C60 C61 1.527471
C61 C66 1.538019
C61 C62 1.540004
C61 H70 1.110568
C62 H63 1.107051
C62 H64 1.109495
C62 H65 1.109744
C66 H68 1.109353
C66 H69 1.108102
C66 H67 1.109018
C71 H72 1.101652
C71 C73 1.406182
C73 C84 1.406332
C73 C74 1.521497
C74 C76 1.538257
C74 H75 1.112470
C74 C80 1.538871
C76 H77 1.109237
C76 H78 1.109696
C76 H79 1.108568
C80 H81 1.109475
C80 H82 1.107898
C80 H83 1.109729
C84 C86 1.404969
C84 H85 1.098692
C86 C87 1.527945
C87 H88 1.110657
C87 C93 1.533319
C87 C89 1.542280
C89 H92 1.109877
C89 H91 1.106357
C89 H90 1.109266
C93 H94 1.108336
C93 H95 1.109799
C93 H96 1.104999
C97 H110 1.114936
C97 C98 1.545154
C97 C111 1.542940
C98 H99 1.111817
C98 C101 1.533720
C98 H100 1.108159
C101 H103 1.114638
C101 H102 1.110217
C101 C104 1.532552
C104 H105 1.113255
C104 C107 1.530937
C104 H106 1.110346
C107 H109 1.114072
C107 C111 1.533537
C107 H108 1.108658
C111 H112 1.110360
C111 H113 1.106081

Solvation input

CPCM Dielectric -0.01816265Eh

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 -2539.27432639 Eh
Nuclear Repulsion 8626.65460543 Eh
Electronic Energy -11165.92893182 Eh
One Electron Energy -20714.10235638 Eh
Two Electron Energy 9548.17342455 Eh
Potential Energy -4990.05051196 Eh
Kinetic Energy 2450.77618558 Eh
Virial Ratio 2.03611025
MP2 Energy -2543.51476148 Eh
Dispersion correction -0.109588061 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.31862 -56.85712 3.46150
y -38.80790 37.39591 -1.41199
z 33.14059 -31.77854 1.36205
μ [Debye] 10.11332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.27432639 Eh
CPCM Dielectric -0.01816265 Eh
Nuclear Repulsion 8626.65460543 Eh
MP2 Energy -2543.51476148 Eh
Dispersion correction -0.109588061 Eh

Report data Creative Commons License
This HTML file Creative Commons License