GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-12-ts-rxt-t1/3x-tbubrettphos-12-ts-rxt-t1-orcasp 3x-tbubrettphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3502
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 1.963955
Pd1 O4 2.088786
Pd1 P28 2.261981
O2 H3 0.982022
O4 H6 0.976588
O4 B7 1.595083
O5 H26 0.973860
O5 B7 1.433078
B7 C9 1.625195
B7 O8 1.473453
O8 H27 0.972970
C9 C10 1.395146
C9 C11 1.432246
C10 H21 1.104680
C10 C14 1.428146
C11 H19 1.101943
C11 C12 1.386024
C12 C13 1.427436
C12 H20 1.102453
C13 C18 1.425596
C13 C14 1.443108
C14 C15 1.425278
C15 C16 1.388506
C15 H24 1.101681
C16 C17 1.420514
C16 H25 1.100774
C17 C18 1.388458
C17 H22 1.100787
C18 H23 1.101732
P28 C42 1.945264
P28 C29 1.938505
P28 C55 1.877079
C29 C38 1.539688
C29 C34 1.542095
C29 C30 1.539071
C30 H32 1.110442
C30 H31 1.100964
C30 H33 1.108371
C34 H37 1.106464
C34 H35 1.104026
C34 H36 1.110597
C38 H41 1.101624
C38 H39 1.111042
C38 H40 1.105909
C42 C51 1.536484
C42 C47 1.545021
C42 C43 1.537754
C43 H46 1.100126
C43 H45 1.110421
C43 H44 1.106135
C47 H49 1.111054
C47 H48 1.106611
C47 H50 1.104060
C51 H52 1.110744
C51 H53 1.106752
C51 H54 1.105722
C55 C72 1.425257
C55 C56 1.429950
C56 C57 1.401223
C56 O67 1.363057
C57 H58 1.097123
C57 C59 1.398834
C59 C61 1.399741
C59 H60 1.097453
C61 C72 1.430702
C61 O62 1.365958
O62 C63 1.412998
C63 H66 1.105442
C63 H65 1.113773
C63 H64 1.113504
O67 C68 1.413949
C68 H71 1.112107
C68 H70 1.106277
C68 H69 1.112801
C72 C73 1.505080
C73 C74 1.420517
C73 C100 1.428309
C74 C75 1.526192
C74 C85 1.408988
C75 C81 1.536058
C75 C76 1.540337
C75 H80 1.107720
C76 H79 1.109762
C76 H78 1.103661
C76 H77 1.109679
C81 H83 1.109372
C81 H84 1.108698
C81 H82 1.109869
C85 C87 1.404094
C85 H86 1.096518
C87 C90 1.526897
C87 C88 1.405182
C88 H89 1.100199
C88 C100 1.405596
C90 C92 1.539501
C90 H91 1.115740
C90 C96 1.531850
C92 H93 1.107515
C92 H95 1.109060
C92 H94 1.107090
C96 H97 1.107916
C96 H98 1.108556
C96 H99 1.108848
C100 C101 1.530414
C101 C103 1.540234
C101 C107 1.538766
C101 H102 1.107869
C103 H104 1.105666
C103 H106 1.110079
C103 H105 1.109549
C107 H109 1.108985
C107 H108 1.107765
C107 H110 1.109533

Solvation input

CPCM Dielectric -0.02145928Eh

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 -2537.04211886 Eh
Nuclear Repulsion 8386.98321260 Eh
Electronic Energy -10924.02533146 Eh
One Electron Energy -20236.03204521 Eh
Two Electron Energy 9312.00671375 Eh
Potential Energy -4985.78735538 Eh
Kinetic Energy 2448.74523652 Eh
Virial Ratio 2.03605801
MP2 Energy -2541.24394377 Eh
Dispersion correction -0.106437157 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.79582 23.38970 -4.40612
y 106.65565 -103.78915 2.86650
z -13.67074 13.26338 -0.40736
μ [Debye] 13.40101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.04211886 Eh
CPCM Dielectric -0.02145928 Eh
Nuclear Repulsion 8386.9832126 Eh
MP2 Energy -2541.24394377 Eh
Dispersion correction -0.106437157 Eh

Report data Creative Commons License
This HTML file Creative Commons License