GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-12-ts-rxt-t1 3p-me4tbuxphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/783
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 O2 1.990511
Pd1 O4 2.116348
Pd1 P28 2.247018
O2 H3 0.978313
O4 H6 0.978850
O4 B7 1.591464
O5 B7 1.426912
O5 H26 0.973410
B7 C9 1.627422
B7 O8 1.483753
O8 H27 0.973763
C9 C11 1.432617
C9 C10 1.399068
C10 H21 1.103128
C10 C14 1.429396
C11 C12 1.384834
C11 H19 1.101148
C12 C13 1.429057
C12 H20 1.102455
C13 C18 1.424278
C13 C14 1.441266
C14 C15 1.424523
C15 C16 1.389800
C15 H24 1.101166
C16 C17 1.420945
C16 H25 1.100792
C17 H22 1.100845
C17 C18 1.389739
C18 H23 1.101764
P28 C42 1.953642
P28 C29 1.946852
P28 C55 1.914586
C29 C30 1.535691
C29 C38 1.538218
C29 C34 1.539208
C30 H31 1.110904
C30 H33 1.106490
C30 H32 1.103479
C34 H36 1.103660
C34 H35 1.106545
C34 H37 1.110463
C38 H41 1.110314
C38 H39 1.104921
C38 H40 1.105079
C42 C47 1.549552
C42 C51 1.534819
C42 C43 1.530161
C43 H45 1.101865
C43 H44 1.110742
C43 H46 1.106876
C47 H50 1.109092
C47 H49 1.110333
C47 H48 1.102646
C51 H53 1.110244
C51 H54 1.099150
C51 H52 1.106785
C55 C110 1.437805
C55 C56 1.437899
C56 C95 1.425670
C56 C57 1.507008
C57 C84 1.432958
C57 C58 1.426367
C58 C59 1.409598
C58 C74 1.532796
C59 H73 1.102064
C59 C60 1.400106
C60 C71 1.405738
C60 C61 1.521185
C61 C67 1.539127
C61 C62 1.537026
C61 H66 1.112247
C62 H63 1.109262
C62 H65 1.109692
C62 H64 1.108343
C67 H68 1.108562
C67 H69 1.109531
C67 H70 1.109929
C71 H72 1.099167
C71 C84 1.405610
C74 C75 1.542753
C74 H83 1.108223
C74 C79 1.540940
C75 H78 1.103185
C75 H76 1.109413
C75 H77 1.109612
C79 H82 1.109380
C79 H80 1.108930
C79 H81 1.104100
C84 C85 1.532832
C85 C91 1.535737
C85 C86 1.541417
C85 H90 1.110590
C86 H87 1.109258
C86 H88 1.104820
C86 H89 1.110274
C91 H92 1.107732
C91 H94 1.110615
C91 H93 1.107155
C95 C96 1.513943
C95 C100 1.416005
C96 H99 1.101513
C96 H97 1.109876
C96 H98 1.108680
C100 C101 1.510290
C100 C105 1.407938
C101 H104 1.106484
C101 H102 1.112324
C101 H103 1.104211
C105 C106 1.512192
C105 C110 1.426090
C106 H107 1.102541
C106 H108 1.110525
C106 H109 1.109367
C110 C111 1.510121
C111 H112 1.103751
C111 H114 1.105595
C111 H113 1.110750

Solvation input

CPCM Dielectric -0.01909146Eh

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 -2465.27459492 Eh
Nuclear Repulsion 8260.72016100 Eh
Electronic Energy -10725.99475592 Eh
One Electron Energy -19879.66354835 Eh
Two Electron Energy 9153.66879243 Eh
Potential Energy -4842.25064129 Eh
Kinetic Energy 2376.97604637 Eh
Virial Ratio 2.03714743
MP2 Energy -2469.44437434 Eh
Dispersion correction -0.111209774 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -200.32363 197.22768 -3.09595
y 90.91104 -89.79116 1.11987
z -44.10780 42.49644 -1.61136
μ [Debye] 9.31683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.27459492 Eh
CPCM Dielectric -0.01909146 Eh
Nuclear Repulsion 8260.720161 Eh
MP2 Energy -2469.44437434 Eh
Dispersion correction -0.111209774 Eh

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