GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-82-ts-t2-t3-4mps/3x-tbubrettphos-82-ts-t2-t3-4mps-orcasp 3x-tbubrettphos-82-ts-t2-t3-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3414
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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 C2 2.004708
Pd1 O19 2.004950
Pd1 O21 2.168393
Pd1 P31 2.509015
C2 C3 1.396402
C2 C17 1.435258
C3 C5 1.429911
C3 H4 1.102358
C5 C14 1.444920
C5 C6 1.428448
C6 C8 1.386823
C6 H7 1.101844
C8 H9 1.100735
C8 C10 1.422177
C10 C12 1.387105
C10 H11 1.100484
C12 H13 1.101469
C12 C14 1.425913
C14 C15 1.425052
C15 H16 1.102121
C15 C17 1.390962
C17 H18 1.101899
O19 H20 0.977011
O21 B26 1.790997
O21 H22 0.983787
O21 H24 1.302661
O23 H25 0.981902
O23 H24 1.171130
O23 B26 1.562170
B26 O27 1.386914
B26 O29 1.379692
O27 H28 0.972614
O29 H30 0.979944
P31 C32 1.944606
P31 C91 1.936207
P31 C45 1.890378
C32 C37 1.537182
C32 C33 1.537492
C32 C41 1.544191
C33 H34 1.111727
C33 H36 1.106561
C33 H35 1.107157
C37 H38 1.111433
C37 H40 1.105889
C37 H39 1.099293
C41 H42 1.111763
C41 H44 1.106884
C41 H43 1.105222
C45 C46 1.430058
C45 C52 1.426023
C46 O47 1.362587
C46 C48 1.402182
O47 C106 1.412874
C48 H105 1.097169
C48 C49 1.398938
C49 C50 1.399420
C49 H104 1.097412
C50 O51 1.368925
C50 C52 1.428550
O51 C110 1.413392
C52 C53 1.505912
C53 C54 1.430326
C53 C80 1.422767
C54 C55 1.533496
C54 C65 1.411853
C55 C56 1.537675
C55 H64 1.108346
C55 C60 1.541739
C56 H57 1.108980
C56 H59 1.107768
C56 H58 1.109711
C60 H62 1.110083
C60 H61 1.109440
C60 H63 1.104285
C65 C67 1.402919
C65 H66 1.098575
C67 C68 1.524918
C67 C78 1.406564
C68 H77 1.114306
C68 C69 1.532228
C68 C73 1.541076
C69 H70 1.110026
C69 H72 1.107274
C69 H71 1.108567
C73 H75 1.109534
C73 H76 1.108152
C73 H74 1.109902
C78 C80 1.405409
C78 H79 1.102122
C80 C81 1.525703
C81 C83 1.534972
C81 H82 1.108209
C81 C87 1.542526
C83 H86 1.109311
C83 H85 1.110242
C83 H84 1.107684
C87 H88 1.104726
C87 H90 1.109497
C87 H89 1.110513
C91 C96 1.542246
C91 C100 1.540692
C91 C92 1.536046
C92 H93 1.103553
C92 H95 1.111426
C92 H94 1.106993
C96 H97 1.107084
C96 H99 1.111387
C96 H98 1.107887
C100 H103 1.111396
C100 H102 1.106792
C100 H101 1.109216
C106 H107 1.106518
C106 H108 1.112564
C106 H109 1.112806
C110 H112 1.113214
C110 H113 1.113872
C110 H111 1.105688

Solvation input

CPCM Dielectric -0.01930149Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2613.26968003 Eh
Nuclear Repulsion 8777.66452369 Eh
Electronic Energy -11390.93420372 Eh
One Electron Energy -21121.66213701 Eh
Two Electron Energy 9730.72793329 Eh
Potential Energy -5137.93205550 Eh
Kinetic Energy 2524.66237548 Eh
Virial Ratio 2.03509669
MP2 Energy -2617.59675582 Eh
Dispersion correction -0.108841205 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.69431 70.99911 -2.69520
y -102.25015 100.86631 -1.38384
z 24.59154 -23.90161 0.68994
μ [Debye] 7.89805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2613.26968003 Eh
CPCM Dielectric -0.01930149 Eh
Nuclear Repulsion 8777.66452369 Eh
MP2 Energy -2617.59675582 Eh
Dispersion correction -0.108841205 Eh

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