GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-04-ts-c1-c2 3o-tbubrettphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/838
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 C9 2.209137
Pd1 O2 2.023730
Pd1 O4 2.130398
Pd1 P28 2.279707
O2 H3 0.978290
O4 H6 0.978600
O4 B7 1.514888
O5 H26 0.973387
O5 B7 1.428982
B7 C9 1.827385
B7 O8 1.424199
O8 H27 0.971548
C9 C10 1.399988
C9 C11 1.443370
C10 H21 1.101628
C10 C14 1.424160
C11 C12 1.382867
C11 H19 1.102881
C12 C13 1.429686
C12 H20 1.102244
C13 C18 1.423302
C13 C14 1.443360
C14 C15 1.426587
C15 C16 1.387198
C15 H24 1.101445
C16 H25 1.100564
C16 C17 1.421076
C17 C18 1.389022
C17 H22 1.100735
C18 H23 1.101458
P28 C42 1.935656
P28 C29 1.952366
P28 C55 1.911176
C29 C34 1.537043
C29 C38 1.534821
C29 C30 1.539523
C30 H33 1.104504
C30 H31 1.110463
C30 H32 1.104589
C34 H36 1.110125
C34 H37 1.104374
C34 H35 1.102642
C38 H40 1.111094
C38 H39 1.103308
C38 H41 1.106312
C42 C51 1.547034
C42 C43 1.534945
C42 C47 1.532950
C43 H46 1.104917
C43 H45 1.110541
C43 H44 1.098775
C47 H48 1.106191
C47 H49 1.102984
C47 H50 1.110838
C51 H53 1.110735
C51 H54 1.109158
C51 H52 1.102113
C55 C72 1.427476
C55 C56 1.440427
C56 O67 1.366974
C56 C57 1.399381
C57 H58 1.096951
C57 C59 1.397169
C59 C61 1.397224
C59 H60 1.097149
C61 O62 1.368113
C61 C72 1.434254
O62 C63 1.412654
C63 H66 1.105785
C63 H64 1.113560
C63 H65 1.113643
O67 C68 1.412317
C68 H70 1.113192
C68 H69 1.104864
C68 H71 1.112620
C72 C73 1.507623
C73 C100 1.422341
C73 C74 1.430401
C74 C85 1.405225
C74 C75 1.530696
C75 C81 1.536013
C75 H80 1.110777
C75 C76 1.541304
C76 H77 1.104357
C76 H78 1.110464
C76 H79 1.109497
C81 H82 1.106981
C81 H83 1.107915
C81 H84 1.110683
C85 C87 1.405205
C85 H86 1.099504
C87 C90 1.521370
C87 C88 1.400568
C88 C100 1.408297
C88 H89 1.101911
C90 C92 1.539147
C90 C96 1.536988
C90 H91 1.112348
C92 H95 1.108553
C92 H93 1.109936
C92 H94 1.109727
C96 H98 1.109425
C96 H99 1.108354
C96 H97 1.109707
C100 C101 1.528193
C101 H102 1.107828
C101 C107 1.539411
C101 C103 1.541167
C103 H104 1.104100
C103 H106 1.109956
C103 H105 1.109845
C107 H108 1.106241
C107 H109 1.109085
C107 H110 1.109409

Solvation input

CPCM Dielectric -0.02048340Eh

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 -2537.02525124 Eh
Nuclear Repulsion 8248.66208844 Eh
Electronic Energy -10785.68733968 Eh
One Electron Energy -19959.54616941 Eh
Two Electron Energy 9173.85882973 Eh
Potential Energy -4985.69263793 Eh
Kinetic Energy 2448.66738669 Eh
Virial Ratio 2.03608406
MP2 Energy -2541.23435936 Eh
Dispersion correction -0.104999581 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -169.63146 169.26434 -0.36711
y -126.87520 123.45836 -3.41684
z 53.95212 -54.67720 -0.72508
μ [Debye] 8.92721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.02525124 Eh
CPCM Dielectric -0.0204834 Eh
Nuclear Repulsion 8248.66208844 Eh
MP2 Energy -2541.23435936 Eh
Dispersion correction -0.104999581 Eh

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