GENERAL INFO

Title: /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-orcasp 3r-xphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3982
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 O2 2.155487
Pd1 C9 1.982192
Pd1 P28 2.247492
Pd1 O7 2.215362
O2 H3 0.976954
O2 B4 1.555956
B4 O6 1.438466
B4 O7 1.514987
B4 O5 1.445215
O5 H27 0.972087
O6 H26 0.971785
O7 H8 0.981037
C9 C11 1.427324
C9 C10 1.396424
C10 C14 1.428359
C10 H21 1.103258
C11 C12 1.388475
C11 H19 1.097823
C12 C13 1.424908
C12 H20 1.102144
C13 C14 1.442906
C13 C18 1.425607
C14 C15 1.426881
C15 C16 1.387210
C15 H24 1.101521
C16 H25 1.100818
C16 C17 1.421851
C17 C18 1.387413
C17 H22 1.100606
C18 H23 1.101621
P28 C29 1.878238
P28 C46 1.882151
P28 C63 1.867622
C29 H42 1.114018
C29 C43 1.540957
C29 C30 1.541714
C30 H40 1.106695
C30 H41 1.108740
C30 C31 1.535670
C31 H33 1.114140
C31 H32 1.110051
C31 C34 1.531830
C34 H35 1.110190
C34 H36 1.113106
C34 C37 1.532477
C37 H38 1.114461
C37 H39 1.110154
C37 C43 1.533828
C43 H44 1.106588
C43 H45 1.108275
C46 C47 1.542084
C46 C60 1.537036
C46 H59 1.111101
C47 H57 1.107823
C47 H58 1.110238
C47 C48 1.534988
C48 C51 1.533705
C48 H49 1.110217
C48 H50 1.112278
C51 H53 1.113788
C51 H52 1.110387
C51 C54 1.533604
C54 H55 1.112380
C54 H56 1.110439
C54 C60 1.537435
C60 H61 1.113110
C60 H62 1.109689
C63 C72 1.425532
C63 C64 1.416359
C64 H71 1.097478
C64 C65 1.399820
C65 H66 1.100321
C65 C67 1.400000
C67 C69 1.398803
C67 H68 1.100390
C69 H70 1.100207
C69 C72 1.415479
C72 C73 1.502941
C73 C74 1.420599
C73 C100 1.426330
C74 C75 1.527243
C74 C85 1.411458
C75 H80 1.110442
C75 C81 1.538415
C75 C76 1.539643
C76 H77 1.109633
C76 H79 1.109748
C76 H78 1.107059
C81 H82 1.108996
C81 H84 1.108179
C81 H83 1.108974
C85 H86 1.098249
C85 C87 1.403078
C87 C90 1.522185
C87 C88 1.406624
C88 H89 1.099230
C88 C100 1.403674
C90 H91 1.111884
C90 C96 1.540632
C90 C92 1.531243
C92 H95 1.107321
C92 H93 1.110540
C92 H94 1.108988
C96 H98 1.109508
C96 H97 1.110262
C96 H99 1.108584
C100 C101 1.526804
C101 C107 1.534906
C101 C103 1.541376
C101 H102 1.112273
C103 H106 1.106282
C103 H104 1.109543
C103 H105 1.109778
C107 H108 1.109205
C107 H109 1.107835
C107 H110 1.108075

Solvation input

CPCM Dielectric -0.01673505Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2463.05076227 Eh
Nuclear Repulsion 8145.98304127 Eh
Electronic Energy -10609.03380354 Eh
One Electron Energy -19648.81283154 Eh
Two Electron Energy 9039.77902800 Eh
Potential Energy -4837.81596400 Eh
Kinetic Energy 2374.76520174 Eh
Virial Ratio 2.03717654
MP2 Energy -2467.1708366 Eh
Dispersion correction -0.105395067 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.18974 -47.90368 0.28607
y -75.60898 72.92179 -2.68718
z 3.25865 -3.38540 -0.12675
μ [Debye] 6.87642

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2463.05076227 Eh
CPCM Dielectric -0.01673505 Eh
Nuclear Repulsion 8145.98304127 Eh
MP2 Energy -2467.1708366 Eh
Dispersion correction -0.105395067 Eh

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