GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-orcasp 3m-cyjohnphos-50-cl-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4230
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C48H64O2P2Pd
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 O2 2.024184
Pd1 P7 2.297421
Pd1 O4 2.035640
Pd1 P6 2.299795
O2 H3 0.982357
O4 H5 0.975639
P6 C14 1.861260
P6 C29 1.873929
P6 C46 1.875918
P7 C97 1.857397
P7 C63 1.882334
P7 C80 1.881938
H8 C9 1.099407
C9 C11 1.400806
C9 C12 1.401328
H10 C11 1.101790
C11 C14 1.416421
C12 H13 1.100547
C12 C15 1.400637
C14 C16 1.423496
C15 C16 1.413407
C15 H17 1.100789
C16 C18 1.497098
C18 C19 1.410386
C18 C25 1.410744
C19 H20 1.099909
C19 C21 1.402988
C21 C26 1.403681
C21 H28 1.100576
H22 C24 1.100635
H23 C25 1.099290
C24 C25 1.402977
C24 C26 1.403939
C26 H27 1.100432
C29 C43 1.533579
C29 H30 1.111053
C29 C31 1.534163
C31 H33 1.112373
C31 H32 1.106578
C31 C34 1.534412
C34 H35 1.112432
C34 C37 1.533738
C34 H36 1.110982
C37 C38 1.533837
C37 H42 1.110567
C37 H41 1.113925
C38 C43 1.537190
C38 H39 1.113002
C38 H40 1.110938
C43 H44 1.109427
C43 H45 1.113157
C46 C60 1.543575
C46 C48 1.536834
C46 H47 1.108430
C48 H49 1.108435
C48 H50 1.110930
C48 C51 1.531760
C51 C54 1.531756
C51 H53 1.111442
C51 H52 1.112601
C54 H58 1.113352
C54 C55 1.532204
C54 H59 1.110425
C55 C60 1.535250
C55 H57 1.110228
C55 H56 1.114091
C60 H61 1.107833
C60 H62 1.112449
C63 C64 1.538330
C63 C77 1.539209
C63 H76 1.111676
C64 C65 1.534528
C64 H75 1.111293
C64 H74 1.107326
C65 C68 1.533214
C65 H67 1.110268
C65 H66 1.110828
C68 H70 1.113819
C68 H69 1.110233
C68 C71 1.533857
C71 C77 1.535882
C71 H73 1.110396
C71 H72 1.113543
C77 H78 1.110932
C77 H79 1.107309
C80 H93 1.112621
C80 C81 1.543842
C80 C94 1.541690
C81 H92 1.110845
C81 H82 1.110171
C81 C83 1.534029
C83 H85 1.109897
C83 H84 1.113483
C83 C86 1.533129
C86 H88 1.113758
C86 H87 1.110305
C86 C89 1.533181
C89 H91 1.110429
C89 H90 1.113952
C89 C94 1.537469
C94 H96 1.109225
C94 H95 1.107354
C97 C98 1.411913
C97 C106 1.424931
C98 C100 1.402166
C98 H99 1.095559
C100 H101 1.100327
C100 C102 1.400001
C102 H105 1.100417
C102 C103 1.401112
C103 C106 1.411048
C103 H104 1.100619
C106 C107 1.495110
C107 C108 1.410432
C107 C116 1.413588
C108 H109 1.101069
C108 C110 1.404207
C110 H111 1.101057
C110 C112 1.404322
C112 C113 1.404386
C112 H115 1.100787
C113 H114 1.099698
C113 C116 1.403450
C116 H117 1.103428

Solvation input

CPCM Dielectric -0.02102241Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2821.38165389 Eh
Nuclear Repulsion 9301.83361188 Eh
Electronic Energy -12123.21526578 Eh
One Electron Energy -22447.23901710 Eh
Two Electron Energy 10324.02375133 Eh
Potential Energy -5553.71720817 Eh
Kinetic Energy 2732.33555427 Eh
Virial Ratio 2.03258974
MP2 Energy -2825.69297562 Eh
Dispersion correction -0.121243070 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.10230 -61.59149 0.51081
y -75.82160 73.54230 -2.27929
z -86.62386 83.47239 -3.15146
μ [Debye] 9.97080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2821.38165389 Eh
CPCM Dielectric -0.02102241 Eh
Nuclear Repulsion 9301.83361188 Eh
MP2 Energy -2825.69297562 Eh
Dispersion correction -0.121243070 Eh

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