GENERAL INFO

Title: /3d-pcpt3/3d-pcpt3-42-p1/3d-pcpt3-42-p1-orcasp 3d-pcpt3-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4906
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H62OP2Pd
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 2.026624
Pd1 O2 2.047232
Pd1 P64 2.286150
Pd1 P21 2.448126
O2 H3 0.976177
C4 C6 1.431287
C4 C5 1.394558
C5 H16 1.101296
C5 C9 1.428775
C6 H14 1.100849
C6 C7 1.388392
C7 H15 1.102466
C7 C8 1.425661
C8 C13 1.425426
C8 C9 1.442600
C9 C10 1.426683
C10 H19 1.101821
C10 C11 1.387334
C11 C12 1.421842
C11 H20 1.100927
C12 C13 1.387595
C12 H17 1.100698
C13 H18 1.101754
P21 C22 1.859516
P21 C50 1.874588
P21 C36 1.879774
C22 H35 1.112357
C22 C32 1.545687
C22 C23 1.559652
C23 H31 1.107969
C23 H30 1.106169
C23 C24 1.548138
C24 H25 1.111897
C24 H26 1.108580
C24 C27 1.537791
C27 C32 1.535040
C27 H29 1.109052
C27 H28 1.111468
C32 H34 1.112789
C32 H33 1.108914
C36 H37 1.110903
C36 C38 1.542025
C36 C47 1.541515
C38 H46 1.110705
C38 H39 1.105933
C38 C40 1.547534
C40 H45 1.108144
C40 H41 1.109025
C40 C42 1.556082
C42 H43 1.110034
C42 H44 1.108023
C42 C47 1.541553
C47 H48 1.105932
C47 H49 1.110253
C50 C61 1.564668
C50 H51 1.111078
C50 C52 1.550570
C52 H53 1.111886
C52 H54 1.108755
C52 C55 1.532948
C55 H60 1.112835
C55 H56 1.109482
C55 C57 1.534050
C57 C61 1.543425
C57 H59 1.109852
C57 H58 1.108577
C61 H62 1.109060
C61 H63 1.103400
P64 C65 1.871849
P64 C79 1.872871
P64 C93 1.868367
C65 C75 1.558826
C65 C66 1.545385
C65 H78 1.112192
C66 H73 1.107807
C66 C67 1.534519
C66 H74 1.107403
C67 H68 1.108488
C67 H69 1.112325
C67 C70 1.537720
C70 H72 1.107798
C70 H71 1.108221
C70 C75 1.551112
C75 H76 1.108020
C75 H77 1.109020
C79 H80 1.109900
C79 C90 1.558580
C79 C81 1.555767
C81 C83 1.536912
C81 H82 1.108424
C81 H89 1.109807
C83 H88 1.108909
C83 H84 1.111839
C83 C85 1.532839
C85 H87 1.112530
C85 H86 1.108433
C85 C90 1.535252
C90 H91 1.109982
C90 H92 1.104203
C93 C95 1.538467
C93 C104 1.538892
C93 H94 1.109505
C95 H96 1.107675
C95 H97 1.107180
C95 C98 1.543568
C98 H103 1.110228
C98 H99 1.107889
C98 C100 1.558159
C100 H102 1.108101
C100 H101 1.109329
C100 C104 1.548587
C104 H106 1.111141
C104 H105 1.107732

Solvation input

CPCM Dielectric -0.01379004Eh

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 -2441.15448852 Eh
Nuclear Repulsion 7086.24913774 Eh
Electronic Energy -9527.40362627 Eh
One Electron Energy -17508.19831932 Eh
Two Electron Energy 7980.79469305 Eh
Potential Energy -4794.84960966 Eh
Kinetic Energy 2353.69512114 Eh
Virial Ratio 2.03715832
MP2 Energy -2444.81887235 Eh
Dispersion correction -0.099727331 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.65309 -41.12044 1.53265
y -55.34580 52.43890 -2.90690
z 1.66104 -1.53570 0.12534
μ [Debye] 8.35892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2441.15448852 Eh
CPCM Dielectric -0.01379004 Eh
Nuclear Repulsion 7086.24913774 Eh
MP2 Energy -2444.81887235 Eh
Dispersion correction -0.099727331 Eh

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