GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-47-oacu-ref/3h-ptbu3-47-oacu-ref-orcasp 3h-ptbu3-47-oacu-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4612
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C32H66O8P2Pd2
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 O29 2.043719
Pd1 O22 2.136956
Pd1 P71 2.319829
Pd1 O7 2.044092
Pd2 O8 2.136890
Pd2 O15 2.043689
Pd2 P31 2.319868
Pd2 O21 2.044091
H3 C5 1.105025
H4 C5 1.105332
C5 H9 1.110298
C5 C6 1.522179
C6 O7 1.280139
C6 O8 1.259240
H10 C12 1.107309
H11 C12 1.109573
C12 H16 1.105018
C12 C13 1.524852
C13 O15 1.311543
C13 O14 1.234850
H17 C19 1.110284
H18 C19 1.105031
C19 C20 1.522185
C19 H23 1.105336
C20 O21 1.280142
C20 O22 1.259256
H24 C26 1.105012
H25 C26 1.107310
C26 C27 1.524841
C26 H30 1.109569
C27 O29 1.311534
C27 O28 1.234864
P31 C45 1.946265
P31 C58 1.955644
P31 C32 1.950534
C32 C41 1.540067
C32 C37 1.544158
C32 C33 1.545476
C33 H34 1.101107
C33 H35 1.111104
C33 H36 1.101683
C37 H40 1.111085
C37 H38 1.106519
C37 H39 1.103896
C41 H42 1.106350
C41 H43 1.102058
C41 H44 1.111221
C45 C50 1.539434
C45 C54 1.537146
C45 C46 1.542889
C46 H48 1.111781
C46 H49 1.103670
C46 H47 1.107757
C50 H51 1.105217
C50 H52 1.101392
C50 H53 1.110187
C54 H57 1.108129
C54 H56 1.104906
C54 H55 1.110870
C58 C67 1.537728
C58 C63 1.545420
C58 C59 1.541006
C59 H61 1.103428
C59 H62 1.104179
C59 H60 1.110954
C63 H64 1.103604
C63 H66 1.107680
C63 H65 1.111334
C67 H70 1.104845
C67 H68 1.110970
C67 H69 1.108032
P71 C72 1.946318
P71 C85 1.955729
P71 C98 1.950504
C72 C81 1.539419
C72 C77 1.542870
C72 C73 1.537145
C73 H75 1.104910
C73 H76 1.108134
C73 H74 1.110873
C77 H78 1.111788
C77 H79 1.103667
C77 H80 1.107756
C81 H84 1.101390
C81 H83 1.105203
C81 H82 1.110194
C85 C90 1.541006
C85 C94 1.545424
C85 C86 1.537731
C86 H89 1.104850
C86 H88 1.110970
C86 H87 1.108032
C90 H91 1.104162
C90 H92 1.110956
C90 H93 1.103427
C94 H97 1.107675
C94 H96 1.103596
C94 H95 1.111331
C98 C107 1.540054
C98 C99 1.544155
C98 C103 1.545477
C99 H100 1.111076
C99 H101 1.106496
C99 H102 1.103895
C103 H105 1.101679
C103 H106 1.101111
C103 H104 1.111109
C107 H110 1.106337
C107 H109 1.102043
C107 H108 1.111225

Solvation input

CPCM Dielectric -0.01432062Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2792.60199321 Eh
Nuclear Repulsion 8342.86100955 Eh
Electronic Energy -11135.46300276 Eh
One Electron Energy -20570.21294538 Eh
Two Electron Energy 9434.74994263 Eh
Potential Energy -5418.12061331 Eh
Kinetic Energy 2625.51862010 Eh
Virial Ratio 2.06363824
MP2 Energy -2796.7903652 Eh
Dispersion correction -0.103316416 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.30277 0.30110 -0.00168
y 0.22349 -0.22114 0.00235
z 128.63983 -127.77941 0.86042
μ [Debye] 2.18703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2792.60199321 Eh
CPCM Dielectric -0.01432062 Eh
Nuclear Repulsion 8342.86100955 Eh
MP2 Energy -2796.7903652 Eh
Dispersion correction -0.103316416 Eh

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