GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-14-ts-t1-t2/3x-tbubrettphos-14-ts-t1-t2-orcasp 3x-tbubrettphos-14-ts-t1-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3498
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 O4 2.101018
Pd1 C9 2.154164
Pd1 O2 1.992914
Pd1 P28 2.380800
O2 H3 0.977982
O4 B7 1.487001
O4 H6 0.988550
O5 H27 0.972678
O5 B7 1.416951
B7 O8 1.415789
O8 H26 0.971629
C9 C11 1.438830
C9 C10 1.403146
C10 C14 1.423913
C10 H21 1.099583
C11 H19 1.100520
C11 C12 1.383792
C12 C13 1.430038
C12 H20 1.101966
C13 C14 1.443586
C13 C18 1.423749
C14 C15 1.426651
C15 C16 1.386972
C15 H24 1.101001
C16 C17 1.421411
C16 H25 1.100543
C17 C18 1.388905
C17 H22 1.100832
C18 H23 1.101456
P28 C42 1.945535
P28 C29 1.931774
P28 C55 1.885377
C29 C30 1.536633
C29 C34 1.541975
C29 C38 1.539780
C30 H32 1.106819
C30 H33 1.103460
C30 H31 1.111246
C34 H35 1.107272
C34 H36 1.111141
C34 H37 1.108083
C38 H41 1.111118
C38 H39 1.108852
C38 H40 1.105310
C42 C51 1.537303
C42 C43 1.537510
C42 C47 1.545375
C43 H44 1.106429
C43 H45 1.111207
C43 H46 1.107320
C47 H50 1.111100
C47 H49 1.107446
C47 H48 1.106437
C51 H52 1.098984
C51 H54 1.111128
C51 H53 1.106071
C55 C72 1.426021
C55 C56 1.429842
C56 C57 1.401661
C56 O67 1.362824
C57 C59 1.398558
C57 H58 1.097089
C59 H60 1.097398
C59 C61 1.399516
C61 O62 1.367233
C61 C72 1.429883
O62 C63 1.413281
C63 H66 1.113301
C63 H64 1.105641
C63 H65 1.113803
O67 C68 1.413378
C68 H69 1.112734
C68 H71 1.106478
C68 H70 1.112391
C72 C73 1.505696
C73 C74 1.429748
C73 C100 1.421260
C74 C75 1.530680
C74 C85 1.408818
C75 C81 1.537479
C75 H80 1.107536
C75 C76 1.541569
C76 H77 1.109480
C76 H78 1.105240
C76 H79 1.110026
C81 H83 1.108830
C81 H82 1.106820
C81 H84 1.109432
C85 H86 1.100632
C85 C87 1.405380
C87 C90 1.521661
C87 C88 1.403677
C88 H89 1.101300
C88 C100 1.408362
C90 C92 1.539398
C90 H91 1.111574
C90 C96 1.535027
C92 H93 1.108660
C92 H95 1.109644
C92 H94 1.110224
C96 H98 1.109325
C96 H99 1.106535
C96 H97 1.109957
C100 C101 1.525092
C101 H102 1.108300
C101 C107 1.536245
C101 C103 1.541240
C103 H106 1.110330
C103 H105 1.109546
C103 H104 1.105376
C107 H109 1.110226
C107 H110 1.108609
C107 H108 1.109445

Solvation input

CPCM Dielectric -0.01924820Eh

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 -2537.03728657 Eh
Nuclear Repulsion 8469.05769320 Eh
Electronic Energy -11006.09497977 Eh
One Electron Energy -20400.65649727 Eh
Two Electron Energy 9394.56151750 Eh
Potential Energy -4985.71597225 Eh
Kinetic Energy 2448.67868568 Eh
Virial Ratio 2.03608420
MP2 Energy -2541.24660963 Eh
Dispersion correction -0.107133198 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.64138 -60.19106 3.45032
y 89.25200 -88.44717 0.80483
z -36.62091 35.78737 -0.83354
μ [Debye] 9.25133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.03728657 Eh
CPCM Dielectric -0.0192482 Eh
Nuclear Repulsion 8469.0576932 Eh
MP2 Energy -2541.24660963 Eh
Dispersion correction -0.107133198 Eh

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