GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o 9b-cptjohnphos-45-p1-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/587
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C54H64O2P2Pd
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 P23 2.495805
Pd1 O2 2.070796
Pd1 C6 2.028311
Pd1 P73 2.316279
O2 H3 0.977566
O4 H123 0.974504
O4 H5 1.003154
C6 C7 1.392941
C6 C8 1.432785
C7 H18 1.100054
C7 C11 1.428542
C8 H16 1.100997
C8 C9 1.388888
C9 H17 1.102142
C9 C10 1.424856
C10 C15 1.425465
C10 C11 1.442083
C11 C12 1.426653
C12 H21 1.101681
C12 C13 1.387132
C13 H22 1.100822
C13 C14 1.421944
C14 C15 1.387345
C14 H19 1.100619
C15 H20 1.101570
P23 C38 1.896683
P23 C52 1.868857
P23 C24 1.874630
C24 C34 1.538795
C24 H37 1.112141
C24 C25 1.546153
C25 C28 1.549359
C25 H26 1.110329
C25 H27 1.107647
C28 H30 1.108690
C28 C31 1.554368
C28 H29 1.108222
C31 H33 1.109912
C31 C34 1.537370
C31 H32 1.109296
C34 H35 1.108109
C34 H36 1.111710
C38 H51 1.106521
C38 C39 1.558209
C38 C48 1.555278
C39 H41 1.111240
C39 C42 1.534487
C39 H40 1.107413
C42 H47 1.109843
C42 H43 1.108775
C42 C44 1.533648
C44 C48 1.542327
C44 H46 1.111739
C44 H45 1.108690
C48 H49 1.104308
C48 H50 1.103378
C52 C71 1.409331
C52 C53 1.428108
C53 C65 1.412069
C53 C54 1.491738
C54 C55 1.411170
C54 C63 1.413915
C55 H62 1.101554
C55 C56 1.402594
C56 H57 1.101034
C56 C58 1.403914
C58 H59 1.100777
C58 C60 1.404875
C60 H61 1.100858
C60 C63 1.402233
C63 H64 1.100908
C65 H66 1.100569
C65 C67 1.400233
C67 H70 1.100506
C67 C68 1.397845
C68 H69 1.099636
C68 C71 1.401441
C71 H72 1.095641
P73 C102 1.870124
P73 C74 1.861038
P73 C88 1.875991
C74 C84 1.537721
C74 H87 1.110473
C74 C75 1.529780
C75 H77 1.106323
C75 C78 1.542746
C75 H76 1.106334
C78 C81 1.558875
C78 H80 1.109241
C78 H79 1.109007
C81 H83 1.108718
C81 C84 1.546507
C81 H82 1.108198
C84 H85 1.106390
C84 H86 1.109877
C88 C98 1.539367
C88 C89 1.553867
C88 H101 1.109425
C89 H90 1.107734
C89 C92 1.553267
C89 H91 1.107582
C92 H93 1.108150
C92 C94 1.540476
C92 H97 1.108398
C94 H95 1.108407
C94 H96 1.112799
C94 C98 1.534016
C98 H99 1.105434
C98 H100 1.108555
C102 C103 1.427155
C102 C121 1.410962
C103 C115 1.413459
C103 C104 1.497779
C104 C105 1.410792
C104 C113 1.412204
C105 H112 1.098916
C105 C106 1.403628
C106 C107 1.403276
C106 H111 1.100645
C107 H108 1.100419
C107 C109 1.404068
C109 C113 1.402451
C109 H110 1.100697
C113 H114 1.100337
C115 C117 1.401057
C115 H116 1.100790
C117 H120 1.100511
C117 C118 1.400349
C118 C121 1.400559
C118 H119 1.100420
C121 H122 1.100970

Solvation input

CPCM Dielectric -0.02308645Eh

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 -3049.30836617 Eh
Nuclear Repulsion 10485.52406060 Eh
Electronic Energy -13534.83242677 Eh
One Electron Energy -25118.58943241 Eh
Two Electron Energy 11583.75700564 Eh
Potential Energy -6008.68184926 Eh
Kinetic Energy 2959.37348309 Eh
Virial Ratio 2.03038984
MP2 Energy -3054.01489911 Eh
Dispersion correction -0.130179303 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.91683 -25.42847 2.48835
y 72.42707 -69.35501 3.07206
z 0.49862 -0.53504 -0.03641
μ [Debye] 10.04919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3049.30836617 Eh
CPCM Dielectric -0.02308645 Eh
Nuclear Repulsion 10485.5240606 Eh
MP2 Energy -3054.01489911 Eh
Dispersion correction -0.130179303 Eh

Report data Creative Commons License
This HTML file Creative Commons License