GENERAL INFO

Title: /3j-brettphos/3j-brettphos-07-ts-c2-c3 3j-brettphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1094
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 C17 1.966139
Pd1 O7 2.199941
Pd1 P31 2.243928
O2 H3 0.973006
O2 B4 1.492449
B4 O7 1.535258
B4 O6 1.474027
B4 O5 1.442686
O5 H29 0.972281
O6 H30 0.973424
O7 H8 0.975400
O9 H10 0.977553
O9 H11 1.001592
H12 C14 1.100431
H13 C15 1.102240
C14 C17 1.430747
C14 C15 1.388370
C15 C18 1.426118
H16 C19 1.101667
C17 C20 1.392935
C18 C19 1.425451
C18 C21 1.442432
C19 C22 1.388328
C20 C21 1.426349
C20 H24 1.099951
C21 C25 1.426769
C22 C26 1.422013
C22 H23 1.100603
C25 H27 1.101741
C25 C26 1.387268
C26 H28 1.100916
P31 C49 1.867355
P31 C32 1.877111
P31 C66 1.866906
C32 C33 1.535153
C32 H45 1.108513
C32 C46 1.538752
C33 H43 1.108930
C33 C34 1.536343
C33 H44 1.109534
C34 H36 1.113058
C34 H35 1.110652
C34 C37 1.534284
C37 H38 1.110307
C37 C40 1.534533
C37 H39 1.113695
C40 H41 1.112801
C40 H42 1.110360
C40 C46 1.535371
C46 H47 1.110459
C46 H48 1.108618
C49 C50 1.545380
C49 H62 1.109366
C49 C63 1.537951
C50 H61 1.110663
C50 H60 1.107365
C50 C51 1.534657
C51 C54 1.533381
C51 H53 1.112722
C51 H52 1.110053
C54 H55 1.110435
C54 C57 1.532101
C54 H56 1.113875
C57 H58 1.110611
C57 C63 1.535517
C57 H59 1.110632
C63 H65 1.103716
C63 H64 1.110046
C66 C67 1.436314
C66 C83 1.423121
C67 C68 1.400447
C67 O78 1.361092
C68 H69 1.097245
C68 C70 1.399544
C70 H71 1.097382
C70 C72 1.400647
C72 C83 1.430111
C72 O73 1.368200
O73 C74 1.413187
C74 H77 1.113435
C74 H75 1.105586
C74 H76 1.113812
O78 C79 1.419629
C79 H80 1.113210
C79 H82 1.108534
C79 H81 1.112727
C83 C84 1.507550
C84 C111 1.422166
C84 C85 1.424498
C85 C86 1.527786
C85 C96 1.407181
C86 C92 1.537113
C86 H91 1.108205
C86 C87 1.540630
C87 H89 1.110153
C87 H88 1.105677
C87 H90 1.109657
C92 H94 1.107972
C92 H93 1.109102
C92 H95 1.109442
C96 H97 1.101499
C96 C98 1.402240
C98 C101 1.522157
C98 C99 1.404491
C99 C111 1.406204
C99 H100 1.100605
C101 C107 1.538286
C101 H102 1.112241
C101 C103 1.537967
C103 H104 1.109798
C103 H105 1.109518
C103 H106 1.108306
C107 H110 1.109516
C107 H108 1.107973
C107 H109 1.110015
C111 C112 1.526145
C112 H113 1.109233
C112 C118 1.536518
C112 C114 1.540495
C114 H115 1.104895
C114 H116 1.108383
C114 H117 1.110672
C118 H119 1.105971
C118 H120 1.109480
C118 H121 1.107899

Solvation input

CPCM Dielectric -0.01941954Eh

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 -2767.74687179 Eh
Nuclear Repulsion 9778.65445664 Eh
Electronic Energy -12546.40132843 Eh
One Electron Energy -23329.00480398 Eh
Two Electron Energy 10782.60347555 Eh
Potential Energy -5446.37754389 Eh
Kinetic Energy 2678.63067210 Eh
Virial Ratio 2.03326931
MP2 Energy -2772.36465348 Eh
Dispersion correction -0.116579152 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -236.57070 234.39326 -2.17744
y -18.27266 17.56678 -0.70588
z 28.91360 -27.30621 1.60740
μ [Debye] 7.10942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.74687179 Eh
CPCM Dielectric -0.01941954 Eh
Nuclear Repulsion 9778.65445664 Eh
MP2 Energy -2772.36465348 Eh
Dispersion correction -0.116579152 Eh

Report data Creative Commons License
This HTML file Creative Commons License