GENERAL INFO

Title: /3s-brettphos/3s-brettphos-17-ts-t2-t3/3s-brettphos-17-ts-t2-t3-orcasp 3s-brettphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3892
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 C12 2.011205
Pd1 O2 2.010009
Pd1 P31 2.446586
O2 H3 0.977650
O4 H6 0.985879
O4 H5 0.984476
O7 H8 0.993779
O7 B9 1.381180
B9 O11 1.379438
B9 O10 1.373697
O10 H29 0.973513
O11 H30 0.975514
C12 C13 1.395713
C12 C14 1.432159
C13 H24 1.102549
C13 C17 1.431482
C14 C15 1.387556
C14 H22 1.100294
C15 H23 1.102712
C15 C16 1.426575
C16 C21 1.425009
C16 C17 1.441560
C17 C18 1.425790
C18 C19 1.387753
C18 H27 1.100865
C19 C20 1.420993
C19 H28 1.100801
C20 H25 1.100600
C20 C21 1.387842
C21 H26 1.101620
P31 C66 1.873369
P31 C32 1.882020
P31 C49 1.876690
C32 C46 1.532776
C32 C33 1.535293
C32 H45 1.111375
C33 H43 1.109290
C33 H44 1.108669
C33 C34 1.537598
C34 H35 1.110813
C34 C37 1.534550
C34 H36 1.113330
C37 C40 1.533495
C37 H39 1.113915
C37 H38 1.110454
C40 C46 1.533376
C40 H42 1.110724
C40 H41 1.112025
C46 H47 1.113021
C46 H48 1.106276
C49 H62 1.106999
C49 C50 1.542118
C49 C63 1.538964
C50 H60 1.113626
C50 H61 1.111352
C50 C51 1.535702
C51 H52 1.110562
C51 C54 1.533562
C51 H53 1.114250
C54 H56 1.112228
C54 H55 1.110681
C54 C57 1.534049
C57 H59 1.110678
C57 H58 1.114978
C57 C63 1.534449
C63 H65 1.110009
C63 H64 1.110159
C66 C83 1.418764
C66 C67 1.431271
C67 C68 1.401354
C67 O78 1.364376
C68 H69 1.097283
C68 C70 1.400379
C70 H71 1.097535
C70 C72 1.398476
C72 C83 1.430389
C72 O73 1.368147
O73 C74 1.412427
C74 H76 1.105676
C74 H75 1.113465
C74 H77 1.113947
O78 C79 1.412331
C79 H81 1.112898
C79 H82 1.113206
C79 H80 1.106079
C83 C84 1.505210
C84 C111 1.426202
C84 C85 1.425074
C85 C96 1.409788
C85 C86 1.527655
C86 C87 1.541052
C86 H91 1.107794
C86 C92 1.539367
C87 H89 1.104216
C87 H88 1.109495
C87 H90 1.110238
C92 H93 1.106607
C92 H95 1.109580
C92 H94 1.108759
C96 C98 1.405269
C96 H97 1.100359
C98 C101 1.521632
C98 C99 1.403922
C99 H100 1.099404
C99 C111 1.408145
C101 C107 1.539418
C101 C103 1.536668
C101 H102 1.112884
C103 H104 1.109562
C103 H105 1.108787
C103 H106 1.108005
C107 H108 1.110001
C107 H109 1.109580
C107 H110 1.108168
C111 C112 1.528357
C112 H113 1.109496
C112 C114 1.541786
C112 C118 1.534230
C114 H115 1.109263
C114 H116 1.109840
C114 H117 1.104429
C118 H121 1.107544
C118 H119 1.110647
C118 H120 1.105612

Solvation input

CPCM Dielectric -0.01834819Eh

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 -2767.69896765 Eh
Nuclear Repulsion 9690.68092241 Eh
Electronic Energy -12458.37989005 Eh
One Electron Energy -23153.24910871 Eh
Two Electron Energy 10694.86921866 Eh
Potential Energy -5446.32473797 Eh
Kinetic Energy 2678.62577032 Eh
Virial Ratio 2.03325332
MP2 Energy -2772.31001774 Eh
Dispersion correction -0.114195258 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.13001 -57.70019 2.42982
y 92.44789 -90.21227 2.23563
z 26.97663 -26.64817 0.32847
μ [Debye] 8.43400

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.69896765 Eh
CPCM Dielectric -0.01834819 Eh
Nuclear Repulsion 9690.68092241 Eh
MP2 Energy -2772.31001774 Eh
Dispersion correction -0.114195258 Eh

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