GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-02-ts-rxt-c1/3x-tbubrettphos-02-ts-rxt-c1-orcasp 3x-tbubrettphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3522
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 2.124673
Pd1 O7 2.014706
Pd1 P28 2.279026
O2 H4 0.977311
O2 B5 1.570114
O3 H27 0.971128
O3 B5 1.437339
B5 C9 1.636858
B5 O6 1.475123
O6 H26 0.974594
O7 H8 0.979698
C9 C11 1.437338
C9 C10 1.398214
C10 C14 1.424687
C10 H21 1.101532
C11 H19 1.101582
C11 C12 1.385654
C12 H20 1.102131
C12 C13 1.427575
C13 C18 1.424633
C13 C14 1.443883
C14 C15 1.426649
C15 H24 1.101647
C15 C16 1.387685
C16 H25 1.100793
C16 C17 1.421540
C17 C18 1.388529
C17 H22 1.100813
C18 H23 1.101739
P28 C42 1.952845
P28 C29 1.933593
P28 C55 1.883238
C29 C34 1.537779
C29 C38 1.543141
C29 C30 1.534190
C30 H32 1.100298
C30 H31 1.102164
C30 H33 1.110863
C34 H35 1.107462
C34 H36 1.110439
C34 H37 1.099700
C38 H39 1.104835
C38 H40 1.106133
C38 H41 1.109339
C42 C47 1.540152
C42 C43 1.538870
C42 C51 1.537575
C43 H44 1.109019
C43 H45 1.111300
C43 H46 1.105320
C47 H49 1.102318
C47 H48 1.110230
C47 H50 1.107486
C51 H53 1.110788
C51 H52 1.104672
C51 H54 1.103598
C55 C99 1.436884
C55 C56 1.418401
C56 C57 1.499597
C56 C95 1.430302
C57 C84 1.425324
C57 C58 1.422196
C58 C74 1.527398
C58 C59 1.404850
C59 H60 1.100238
C59 C61 1.404562
C61 C72 1.403863
C61 C62 1.521757
C62 H67 1.112130
C62 C63 1.536891
C62 C68 1.539099
C63 H65 1.109363
C63 H64 1.108307
C63 H66 1.109852
C68 H70 1.108554
C68 H71 1.109653
C68 H69 1.110042
C72 C84 1.407806
C72 H73 1.100379
C74 C79 1.537694
C74 H83 1.111110
C74 C75 1.540571
C75 H76 1.104048
C75 H77 1.109654
C75 H78 1.110246
C79 H80 1.108737
C79 H82 1.107697
C79 H81 1.109312
C84 C85 1.532605
C85 H90 1.112963
C85 C86 1.539029
C85 C91 1.542428
C86 H87 1.108658
C86 H88 1.109856
C86 H89 1.107004
C91 H92 1.102533
C91 H93 1.110095
C91 H94 1.109245
C95 O96 1.370433
C95 C97 1.398268
O96 C101 1.412285
C97 H109 1.097396
C97 C98 1.397624
C98 C99 1.398016
C98 H110 1.097539
C99 O100 1.363290
O100 C102 1.418054
C101 H103 1.105688
C101 H104 1.113738
C101 H105 1.113853
C102 H108 1.112703
C102 H106 1.106138
C102 H107 1.111025

Solvation input

CPCM Dielectric -0.02015241Eh

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 -2537.03189479 Eh
Nuclear Repulsion 8238.31146158 Eh
Electronic Energy -10775.34335637 Eh
One Electron Energy -19938.61782293 Eh
Two Electron Energy 9163.27446656 Eh
Potential Energy -4985.79122630 Eh
Kinetic Energy 2448.75933151 Eh
Virial Ratio 2.03604787
MP2 Energy -2541.23170979 Eh
Dispersion correction -0.105019025 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -180.48317 177.91315 -2.57002
y -116.63395 116.25949 -0.37446
z -61.27142 59.86967 -1.40175
μ [Debye] 7.50160

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.03189479 Eh
CPCM Dielectric -0.02015241 Eh
Nuclear Repulsion 8238.31146158 Eh
MP2 Energy -2541.23170979 Eh
Dispersion correction -0.105019025 Eh

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