GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-59-ts-t2-t3rh 3p-me4tbuxphos-59-ts-t2-t3rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/762
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 O4 2.224787
Pd1 H5 1.890662
Pd1 C6 2.177649
Pd1 O2 1.998042
Pd1 P28 2.370350
O2 H3 0.979014
O4 B23 1.372948
O4 H5 1.256025
H5 C6 1.398214
C6 C7 1.395847
C6 C8 1.432911
C7 H18 1.100181
C7 C11 1.425692
C8 C9 1.384126
C8 H16 1.099915
C9 C10 1.429057
C9 H17 1.101830
C10 C15 1.424643
C10 C11 1.442934
C11 C12 1.425842
C12 C13 1.387547
C12 H21 1.101585
C13 H22 1.100620
C13 C14 1.421269
C14 H19 1.100758
C14 C15 1.388480
C15 H20 1.101407
B23 O24 1.384077
B23 O26 1.381689
O24 H25 0.974000
O26 H27 0.973726
P28 C42 1.906503
P28 C29 1.935735
P28 C102 1.974220
C29 C38 1.534557
C29 C30 1.539582
C29 C34 1.540499
C30 H31 1.108040
C30 H33 1.104358
C30 H32 1.111395
C34 H36 1.104586
C34 H37 1.106350
C34 H35 1.109384
C38 H41 1.111370
C38 H40 1.104895
C38 H39 1.106049
C42 C43 1.438274
C42 C97 1.426264
C43 C44 1.507891
C43 C82 1.425651
C44 C45 1.423769
C44 C71 1.429031
C45 C46 1.529096
C45 C56 1.408230
C46 C51 1.541338
C46 C47 1.536988
C46 H55 1.108667
C47 H49 1.104454
C47 H48 1.109788
C47 H50 1.110502
C51 H54 1.109941
C51 H52 1.103661
C51 H53 1.109621
C56 H57 1.102078
C56 C58 1.402278
C58 C59 1.521157
C58 C69 1.405364
C59 H68 1.111149
C59 C64 1.539980
C59 C60 1.534743
C60 H63 1.108726
C60 H62 1.109880
C60 H61 1.107376
C64 H66 1.108639
C64 H65 1.109875
C64 H67 1.110235
C69 H70 1.099449
C69 C71 1.406568
C71 C72 1.529741
C72 H73 1.106842
C72 C74 1.540914
C72 C78 1.536210
C74 H75 1.110173
C74 H77 1.105196
C74 H76 1.109735
C78 H80 1.107151
C78 H81 1.109959
C78 H79 1.109086
C82 C87 1.418521
C82 C83 1.513660
C83 H85 1.109709
C83 H86 1.109417
C83 H84 1.101691
C87 C88 1.509808
C87 C92 1.408927
C88 H91 1.107395
C88 H90 1.112037
C88 H89 1.103767
C92 C93 1.511460
C92 C97 1.420794
C93 H95 1.102793
C93 H96 1.109598
C93 H94 1.110833
C97 C98 1.500539
C98 H100 1.111796
C98 H99 1.091627
C98 H101 1.106741
C102 C103 1.544438
C102 C111 1.536618
C102 C107 1.549199
C103 H105 1.103610
C103 H106 1.110043
C103 H104 1.105130
C107 H108 1.104472
C107 H110 1.106890
C107 H109 1.111330
C111 H113 1.105822
C111 H114 1.111129
C111 H112 1.107192

Solvation input

CPCM Dielectric -0.01693752Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.26857074 Eh
Nuclear Repulsion 8345.47063012 Eh
Electronic Energy -10810.73920086 Eh
One Electron Energy -20051.21486490 Eh
Two Electron Energy 9240.47566404 Eh
Potential Energy -4842.24528771 Eh
Kinetic Energy 2376.97671697 Eh
Virial Ratio 2.03714460
MP2 Energy -2469.4407695 Eh
Dispersion correction -0.110784981 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 69.87990 -67.61748 2.26242
y 110.36605 -110.16504 0.20100
z 21.67983 -20.90860 0.77122
μ [Debye] 6.09700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.26857074 Eh
CPCM Dielectric -0.01693752 Eh
Nuclear Repulsion 8345.47063012 Eh
MP2 Energy -2469.4407695 Eh
Dispersion correction -0.110784981 Eh

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