GENERAL INFO

Title: /3s-brettphos/3s-brettphos-25-ts-t5-t6/3s-brettphos-25-ts-t5-t6-orcasp 3s-brettphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3876
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 O2 2.111561
Pd1 C10 2.162222
Pd1 O27 1.993535
Pd1 P31 2.311287
O2 B4 1.533361
O2 H3 0.977602
B4 O5 1.436773
B4 O7 1.567618
B4 O6 1.420677
O5 H30 0.972676
O6 H29 0.971718
O7 H8 1.232013
O7 H9 0.978104
H8 C10 1.445754
C10 C12 1.435200
C10 C11 1.400430
C11 H22 1.103220
C11 C15 1.425504
C12 C13 1.385502
C12 H20 1.101429
C13 C14 1.428643
C13 H21 1.102207
C14 C19 1.424466
C14 C15 1.443386
C15 C16 1.426450
C16 H25 1.101782
C16 C17 1.387240
C17 C18 1.421440
C17 H26 1.100655
C18 H23 1.100731
C18 C19 1.388351
C19 H24 1.101499
O27 H28 0.977660
P31 C49 1.881337
P31 C32 1.872656
P31 C66 1.871541
C32 C46 1.540432
C32 H45 1.105128
C32 C33 1.536316
C33 H43 1.105689
C33 H44 1.111787
C33 C34 1.534286
C34 H36 1.110557
C34 H35 1.110998
C34 C37 1.531809
C37 C40 1.532785
C37 H39 1.113601
C37 H38 1.110792
C40 H41 1.113801
C40 C46 1.535435
C40 H42 1.110275
C46 H48 1.108152
C46 H47 1.110660
C49 C63 1.538169
C49 H62 1.112910
C49 C50 1.538959
C50 H61 1.110212
C50 C51 1.535945
C50 H60 1.108750
C51 C54 1.533980
C51 H53 1.113716
C51 H52 1.110704
C54 H56 1.113831
C54 H55 1.110628
C54 C57 1.534107
C57 C63 1.535309
C57 H59 1.110498
C57 H58 1.113850
C63 H64 1.106748
C63 H65 1.106922
C66 C67 1.433523
C66 C83 1.425356
C67 C68 1.400588
C67 O78 1.360840
C68 C70 1.397602
C68 H69 1.095967
C70 C72 1.400464
C70 H71 1.097237
C72 C83 1.429181
C72 O73 1.368606
O73 C74 1.413909
C74 H76 1.113196
C74 H77 1.113663
C74 H75 1.105587
O78 C79 1.422736
C79 H80 1.111001
C79 H81 1.106356
C79 H82 1.112666
C83 C84 1.504595
C84 C111 1.420599
C84 C85 1.425409
C85 C96 1.403731
C85 C86 1.526869
C86 C87 1.539961
C86 C92 1.533955
C86 H91 1.108277
C87 H88 1.109201
C87 H90 1.110286
C87 H89 1.105702
C92 H93 1.107207
C92 H94 1.109658
C92 H95 1.108351
C96 C98 1.406857
C96 H97 1.099927
C98 C101 1.522017
C98 C99 1.402280
C99 C111 1.408775
C99 H100 1.101599
C101 H102 1.112211
C101 C107 1.537315
C101 C103 1.539332
C103 H104 1.108511
C103 H106 1.109537
C103 H105 1.110002
C107 H110 1.109399
C107 H108 1.108308
C107 H109 1.109800
C111 C112 1.529840
C112 H113 1.110782
C112 C118 1.538336
C112 C114 1.541273
C114 H116 1.110209
C114 H117 1.104308
C114 H115 1.109509
C118 H121 1.108952
C118 H119 1.109387
C118 H120 1.107130

Solvation input

CPCM Dielectric -0.01958763Eh

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 -2767.68362240 Eh
Nuclear Repulsion 9615.67717287 Eh
Electronic Energy -12383.36079527 Eh
One Electron Energy -23002.63521062 Eh
Two Electron Energy 10619.27441535 Eh
Potential Energy -5446.08247010 Eh
Kinetic Energy 2678.39884771 Eh
Virial Ratio 2.03333513
MP2 Energy -2772.29825505 Eh
Dispersion correction -0.112269151 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 173.82194 -171.66561 2.15632
y 91.71332 -91.99033 -0.27701
z 1.25526 -1.27846 -0.02321
μ [Debye] 5.52629

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.6836224 Eh
CPCM Dielectric -0.01958763 Eh
Nuclear Repulsion 9615.67717287 Eh
MP2 Energy -2772.29825505 Eh
Dispersion correction -0.112269151 Eh

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