GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-28-xa 3p-me4tbuxphos-28-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/767
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H61OPPd
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 2.006271
Pd1 O2 1.997674
Pd1 P21 2.425523
O2 H3 0.977850
C4 C6 1.428361
C4 C5 1.393105
C5 H16 1.100831
C5 C9 1.427972
C6 C7 1.388873
C6 H14 1.100487
C7 C8 1.425842
C7 H15 1.102397
C8 C13 1.425828
C8 C9 1.443201
C9 C10 1.426955
C10 H19 1.102038
C10 C11 1.387219
C11 H20 1.100933
C11 C12 1.422016
C12 C13 1.387556
C12 H17 1.100734
C13 H18 1.101729
P21 C48 1.880537
P21 C35 1.930020
P21 C22 1.957908
C22 C27 1.534802
C22 C23 1.535376
C22 C31 1.546984
C23 H26 1.106065
C23 H24 1.111656
C23 H25 1.106063
C27 H30 1.104090
C27 H29 1.111202
C27 H28 1.104253
C31 H32 1.107686
C31 H33 1.142452
C31 H34 1.112676
C35 C36 1.537353
C35 C40 1.533791
C35 C44 1.543162
C36 H38 1.108415
C36 H37 1.106353
C36 H39 1.111053
C40 H42 1.106202
C40 H41 1.111249
C40 H43 1.104573
C44 H47 1.110820
C44 H46 1.107869
C44 H45 1.108882
C48 C49 1.436211
C48 C103 1.422896
C49 C88 1.422593
C49 C50 1.511023
C50 C51 1.427076
C50 C77 1.425235
C51 C62 1.406956
C51 C52 1.529034
C52 C58 1.541118
C52 C53 1.536991
C52 H57 1.109745
C53 H55 1.109037
C53 H56 1.105811
C53 H54 1.109073
C58 H60 1.109795
C58 H61 1.104156
C58 H59 1.109815
C62 C64 1.401617
C62 H63 1.101521
C64 C75 1.403611
C64 C65 1.521689
C65 C66 1.538384
C65 C70 1.537519
C65 H74 1.112141
C66 H67 1.110174
C66 H68 1.109640
C66 H69 1.108667
C70 H73 1.109169
C70 H71 1.107351
C70 H72 1.110384
C75 C77 1.406077
C75 H76 1.100285
C77 C78 1.528749
C78 H87 1.107870
C78 C83 1.538632
C78 C79 1.540695
C79 H80 1.103671
C79 H81 1.109722
C79 H82 1.110252
C83 H85 1.109128
C83 H86 1.110287
C83 H84 1.107321
C88 C93 1.420350
C88 C89 1.512171
C89 H90 1.110343
C89 H91 1.109018
C89 H92 1.102543
C93 C98 1.412426
C93 C94 1.509586
C94 H95 1.102461
C94 H97 1.110232
C94 H96 1.109829
C98 C99 1.511193
C98 C103 1.421774
C99 H101 1.102492
C99 H100 1.109431
C99 H102 1.110914
C103 C104 1.505394
C104 H107 1.110654
C104 H105 1.097098
C104 H106 1.108917

Solvation input

CPCM Dielectric -0.01858180Eh

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 -2213.38793249 Eh
Nuclear Repulsion 7165.91819475 Eh
Electronic Energy -9379.30612724 Eh
One Electron Energy -17346.73563982 Eh
Two Electron Energy 7967.42951258 Eh
Potential Energy -4339.16656336 Eh
Kinetic Energy 2125.77863087 Eh
Virial Ratio 2.04121281
MP2 Energy -2217.17909432 Eh
Dispersion correction -0.103498022 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 88.87839 -85.86669 3.01171
y 88.29307 -89.32731 -1.03424
z 30.44579 -28.57820 1.86759
μ [Debye] 9.38330

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2213.38793249 Eh
CPCM Dielectric -0.0185818 Eh
Nuclear Repulsion 7165.91819475 Eh
MP2 Energy -2217.17909432 Eh
Dispersion correction -0.103498022 Eh

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