GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-42-p1/9b-cptjohnphos-42-p1-orcasp 9b-cptjohnphos-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3122
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H62OP2Pd
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 C4 2.029225
Pd1 P21 2.488007
Pd1 O2 2.048221
Pd1 P71 2.313073
O2 H3 0.977292
C4 C5 1.393190
C4 C6 1.432723
C5 H16 1.100264
C5 C9 1.429352
C6 H14 1.100333
C6 C7 1.387830
C7 C8 1.425612
C7 H15 1.102222
C8 C13 1.425149
C8 C9 1.441641
C9 C10 1.426340
C10 H19 1.101783
C10 C11 1.387492
C11 H20 1.100890
C11 C12 1.421609
C12 H17 1.100683
C12 C13 1.387761
C13 H18 1.101655
P21 C36 1.897893
P21 C22 1.875079
P21 C50 1.870319
C22 C32 1.539086
C22 C23 1.545360
C22 H35 1.112345
C23 H25 1.107516
C23 H24 1.110142
C23 C26 1.547349
C26 C29 1.554812
C26 H27 1.108087
C26 H28 1.108743
C29 C32 1.540585
C29 H30 1.109183
C29 H31 1.109707
C32 H34 1.110100
C32 H33 1.106201
C36 H49 1.107032
C36 C37 1.557510
C36 C46 1.555770
C37 H39 1.111355
C37 C40 1.534659
C37 H38 1.107418
C40 H41 1.108829
C40 H45 1.110006
C40 C42 1.533808
C42 H44 1.111720
C42 H43 1.108875
C42 C46 1.542236
C46 H47 1.104773
C46 H48 1.103395
C50 C69 1.410487
C50 C51 1.426372
C51 C63 1.413347
C51 C52 1.491722
C52 C53 1.411134
C52 C61 1.413615
C53 H60 1.102538
C53 C54 1.403098
C54 H55 1.100833
C54 C56 1.403725
C56 H57 1.100836
C56 C58 1.404910
C58 H59 1.100841
C58 C61 1.402202
C61 H62 1.101127
C63 H64 1.100561
C63 C65 1.399257
C65 H68 1.100506
C65 C66 1.399718
C66 H67 1.100558
C66 C69 1.401390
C69 H70 1.097154
P71 C100 1.870436
P71 C72 1.860480
P71 C86 1.876043
C72 H85 1.110493
C72 C82 1.538428
C72 C73 1.530114
C73 H75 1.106397
C73 C76 1.542349
C73 H74 1.107048
C76 H78 1.109365
C76 C79 1.558902
C76 H77 1.109090
C79 C82 1.547097
C79 H81 1.108698
C79 H80 1.108242
C82 H83 1.106587
C82 H84 1.110267
C86 C96 1.539668
C86 C87 1.553759
C86 H99 1.109572
C87 H88 1.107677
C87 C90 1.553132
C87 H89 1.107728
C90 H91 1.108224
C90 C92 1.540315
C90 H95 1.108580
C92 H93 1.108475
C92 C96 1.533884
C92 H94 1.112849
C96 H98 1.108533
C96 H97 1.105828
C100 C101 1.426605
C100 C119 1.411766
C101 C102 1.497685
C101 C113 1.413439
C102 C111 1.412194
C102 C103 1.410646
C103 C104 1.403601
C103 H110 1.098830
C104 C105 1.403260
C104 H109 1.100658
C105 H106 1.100438
C105 C107 1.404068
C107 C111 1.402465
C107 H108 1.100712
C111 H112 1.100371
C113 H114 1.100828
C113 C115 1.401039
C115 H118 1.100562
C115 C116 1.400568
C116 C119 1.400784
C116 H117 1.100518
C119 H120 1.101993

Solvation input

CPCM Dielectric -0.02163237Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2973.04929619 Eh
Nuclear Repulsion 10089.43945598 Eh
Electronic Energy -13062.48875217 Eh
One Electron Energy -24222.54596972 Eh
Two Electron Energy 11160.05721755 Eh
Potential Energy -5856.33822247 Eh
Kinetic Energy 2883.28892628 Eh
Virial Ratio 2.03113124
MP2 Energy -2977.63324197 Eh
Dispersion correction -0.127701669 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.86726 -31.43861 1.42866
y 76.07885 -73.24937 2.82948
z -2.32190 2.87198 0.55008
μ [Debye] 8.17718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2973.04929619 Eh
CPCM Dielectric -0.02163237 Eh
Nuclear Repulsion 10089.43945598 Eh
MP2 Energy -2977.63324197 Eh
Dispersion correction -0.127701669 Eh

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