GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-71-ts-t4ob-t4-6mps/3y-me4tbuxphos-71-ts-t4ob-t4-6mps-orcasp 3y-me4tbuxphos-71-ts-t4ob-t4-6mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3316
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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 O27 2.051481
Pd1 O2 2.004991
Pd1 P34 2.307758
O2 H4 0.977730
H3 C5 1.098940
C5 C6 1.381471
C5 C7 1.425495
C6 C10 1.430286
C6 H17 1.100025
C7 H15 1.098432
C7 C8 1.399624
C8 H16 1.098790
C8 C9 1.431491
C9 C10 1.441130
C9 C14 1.421890
C10 C11 1.426404
C11 H20 1.101016
C11 C12 1.390289
C12 C13 1.420091
C12 H21 1.100549
C13 C14 1.388343
C13 H18 1.100281
C14 H19 1.100143
O22 B25 1.444770
O22 H23 0.972144
H24 O26 0.972036
B25 O28 1.668113
B25 O26 1.452401
B25 O27 1.444865
O27 H30 1.278950
O28 H29 0.978242
O28 H31 1.121997
H30 O32 1.168434
O32 H33 0.975777
P34 C48 1.913883
P34 C108 1.946370
P34 C35 1.981074
C35 C36 1.548067
C35 C40 1.547394
C35 C44 1.541284
C36 H38 1.111907
C36 H37 1.102682
C36 H39 1.108636
C40 H42 1.110462
C40 H43 1.104075
C40 H41 1.104615
C44 H47 1.105020
C44 H45 1.103481
C44 H46 1.111161
C48 C69 1.437797
C48 C49 1.429987
C49 C50 1.503519
C49 C54 1.422680
C50 H51 1.091833
C50 H53 1.111040
C50 H52 1.106627
C54 C59 1.408932
C54 C55 1.511398
C55 H58 1.102699
C55 H57 1.109053
C55 H56 1.111094
C59 C65 1.509548
C59 C60 1.416354
C60 C69 1.427650
C60 C61 1.515414
C61 H63 1.100913
C61 H64 1.109397
C61 H62 1.109406
C65 H66 1.103362
C65 H67 1.107740
C65 H68 1.111826
C69 C70 1.510753
C70 C97 1.427432
C70 C71 1.432875
C71 C82 1.407920
C71 C72 1.535147
C72 H81 1.107655
C72 C77 1.539464
C72 C73 1.539443
C73 H76 1.108947
C73 H74 1.109851
C73 H75 1.107749
C77 H80 1.105549
C77 H79 1.110156
C77 H78 1.109468
C82 H83 1.100657
C82 C84 1.402612
C84 C85 1.521909
C84 C95 1.404132
C85 C86 1.537963
C85 H94 1.112388
C85 C90 1.538430
C86 H87 1.109805
C86 H89 1.108035
C86 H88 1.109348
C90 H92 1.109966
C90 H91 1.108410
C90 H93 1.109506
C95 H96 1.098804
C95 C97 1.408253
C97 C98 1.529919
C98 C104 1.540095
C98 H99 1.108522
C98 C100 1.532629
C100 H103 1.105086
C100 H101 1.110738
C100 H102 1.108261
C104 H107 1.104159
C104 H105 1.109405
C104 H106 1.108891
C108 C113 1.536177
C108 C117 1.538268
C108 C109 1.539783
C109 H112 1.104785
C109 H110 1.105529
C109 H111 1.107011
C113 H114 1.104500
C113 H116 1.110691
C113 H115 1.106534
C117 H119 1.110096
C117 H118 1.107720
C117 H120 1.106730

Solvation input

CPCM Dielectric -0.01567528Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2617.78131268 Eh
Nuclear Repulsion 9203.98230262 Eh
Electronic Energy -11821.76361530 Eh
One Electron Energy -21978.63377400 Eh
Two Electron Energy 10156.87015870 Eh
Potential Energy -5146.86389805 Eh
Kinetic Energy 2529.08258537 Eh
Virial Ratio 2.03507150
MP2 Energy -2622.20544887 Eh
Dispersion correction -0.118306638 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 105.52975 -104.12031 1.40945
y 32.08667 -32.25354 -0.16687
z -12.60735 12.91462 0.30727
μ [Debye] 3.69113

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.78131268 Eh
CPCM Dielectric -0.01567528 Eh
Nuclear Repulsion 9203.98230262 Eh
MP2 Energy -2622.20544887 Eh
Dispersion correction -0.118306638 Eh

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