GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-orcasp 3d-pcpt3-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4904
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H64O2P2Pd
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 C6 2.024437
Pd1 O2 1.998627
Pd1 O4 2.180690
Pd1 P23 2.374049
O2 H3 0.977202
O4 H109 0.983769
O4 H5 1.023597
C6 C8 1.432303
C6 C7 1.399181
C7 C11 1.429815
C7 H18 1.106803
C8 C9 1.388222
C8 H16 1.102051
C9 C10 1.426640
C9 H17 1.102736
C10 C15 1.425273
C10 C11 1.442643
C11 C12 1.425998
C12 C13 1.387543
C12 H21 1.101878
C13 C14 1.421680
C13 H22 1.100867
C14 H19 1.100633
C14 C15 1.387864
C15 H20 1.101701
P23 C24 1.864687
P23 C38 1.859034
P23 C52 1.869720
C24 C25 1.565181
C24 C34 1.552589
C24 H37 1.111068
C25 H32 1.109321
C25 H33 1.108807
C25 C26 1.543870
C26 C29 1.533387
C26 H27 1.111668
C26 H28 1.108554
C29 H30 1.112521
C29 C34 1.533923
C29 H31 1.109283
C34 H35 1.108341
C34 H36 1.113634
C38 C49 1.548060
C38 H39 1.112457
C38 C40 1.560486
C40 C42 1.549559
C40 H41 1.108624
C40 H48 1.108278
C42 H43 1.108589
C42 H47 1.109623
C42 C44 1.536466
C44 C49 1.533616
C44 H45 1.112814
C44 H46 1.108858
C49 H51 1.110403
C49 H50 1.107824
C52 H53 1.108061
C52 C54 1.553545
C52 C63 1.561984
C54 C57 1.537418
C54 H55 1.111397
C54 H56 1.107790
C57 H62 1.111959
C57 H58 1.108987
C57 C59 1.534244
C59 H60 1.108824
C59 C63 1.539010
C59 H61 1.111972
C63 H64 1.109130
C63 H65 1.106628
P66 C81 1.871269
P66 C67 1.863246
P66 C95 1.868347
C67 C77 1.554438
C67 C68 1.542356
C67 H80 1.111086
C68 C69 1.533218
C68 H76 1.110532
C68 H75 1.109290
C69 H70 1.108651
C69 C72 1.541165
C69 H71 1.111756
C72 C77 1.555837
C72 H74 1.110341
C72 H73 1.108357
C77 H78 1.108592
C77 H79 1.109185
C81 H82 1.111291
C81 C83 1.549572
C81 C92 1.564047
C83 H84 1.107301
C83 H91 1.113193
C83 C85 1.535663
C85 H90 1.109009
C85 H86 1.112180
C85 C87 1.533890
C87 H89 1.111733
C87 H88 1.107583
C87 C92 1.544358
C92 H94 1.107830
C92 H93 1.108146
C95 C97 1.559995
C95 C106 1.543907
C95 H96 1.112184
C97 C100 1.553288
C97 H99 1.107244
C97 H98 1.109740
C100 C102 1.538152
C100 H101 1.109142
C100 H105 1.108071
C102 H104 1.108804
C102 H103 1.111646
C102 C106 1.534214
C106 H108 1.111960
C106 H107 1.107850

Solvation input

CPCM Dielectric -0.01330735Eh

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 -2517.39532119 Eh
Nuclear Repulsion 7290.26329238 Eh
Electronic Energy -9807.65861357 Eh
One Electron Energy -18021.57113203 Eh
Two Electron Energy 8213.91251846 Eh
Potential Energy -4947.15806916 Eh
Kinetic Energy 2429.76274797 Eh
Virial Ratio 2.03606631
MP2 Energy -2521.16625442 Eh
Dispersion correction -0.097702655 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.97172 30.78587 -1.18585
y 114.68516 -112.90999 1.77516
z -28.02358 26.43161 -1.59197
μ [Debye] 6.76893

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2517.39532119 Eh
CPCM Dielectric -0.01330735 Eh
Nuclear Repulsion 7290.26329238 Eh
MP2 Energy -2521.16625442 Eh
Dispersion correction -0.097702655 Eh

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