GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-82-ts-t2-t3-4mps/3y-me4tbuxphos-82-ts-t2-t3-4mps-orcasp 3y-me4tbuxphos-82-ts-t2-t3-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3294
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 O19 2.001877
Pd1 C2 2.002265
Pd1 O21 2.181596
C2 C17 1.435080
C2 C3 1.396522
C3 C5 1.429542
C3 H4 1.102411
C5 C14 1.444482
C5 C6 1.428502
C6 C8 1.387048
C6 H7 1.102034
C8 H9 1.100709
C8 C10 1.422043
C10 H11 1.100459
C10 C12 1.387366
C12 H13 1.101449
C12 C14 1.425557
C14 C15 1.425446
C15 C17 1.390939
C15 H16 1.102107
C17 H18 1.101446
O19 H20 0.976679
O21 B26 1.793863
O21 H22 0.983280
O21 H24 1.302658
O23 H25 0.982244
O23 H24 1.172086
O23 B26 1.560733
B26 O27 1.386774
B26 O29 1.379923
O27 H28 0.972575
O29 H30 0.979871
P31 C45 1.904030
P31 C105 1.938564
P31 C32 1.969532
C32 C37 1.543866
C32 C33 1.536602
C32 C41 1.545343
C33 H34 1.111689
C33 H36 1.105809
C33 H35 1.107464
C37 H38 1.110622
C37 H40 1.105123
C37 H39 1.103734
C41 H42 1.111592
C41 H44 1.106451
C41 H43 1.103969
C45 C46 1.425462
C45 C66 1.433880
C46 C47 1.501357
C46 C51 1.421101
C47 H50 1.106730
C47 H48 1.112327
C47 H49 1.092388
C51 C52 1.511288
C51 C56 1.411132
C52 H54 1.102961
C52 H53 1.109764
C52 H55 1.110748
C56 C62 1.509455
C56 C57 1.418549
C57 C66 1.424677
C57 C58 1.515038
C58 H61 1.109026
C58 H60 1.102063
C58 H59 1.109687
C62 H64 1.103791
C62 H63 1.112157
C62 H65 1.107575
C66 C67 1.506709
C67 C68 1.429973
C67 C94 1.429262
C68 C69 1.535596
C68 C79 1.412856
C69 H78 1.108290
C69 C70 1.538932
C69 C74 1.540770
C70 H72 1.109711
C70 H71 1.108963
C70 H73 1.108528
C74 H75 1.109475
C74 H77 1.104356
C74 H76 1.109968
C79 C81 1.401254
C79 H80 1.098553
C81 C82 1.523985
C81 C92 1.408243
C82 H91 1.114477
C82 C83 1.532712
C82 C87 1.540916
C83 H84 1.109953
C83 H86 1.107635
C83 H85 1.108595
C87 H89 1.109556
C87 H90 1.108274
C87 H88 1.109930
C92 H93 1.100199
C92 C94 1.405479
C94 C95 1.529941
C95 C97 1.533920
C95 H96 1.107133
C95 C101 1.539594
C97 H98 1.106073
C97 H99 1.110837
C97 H100 1.107674
C101 H102 1.104432
C101 H104 1.109014
C101 H103 1.109775
C105 C110 1.541690
C105 C114 1.541138
C105 C106 1.535375
C106 H107 1.104780
C106 H109 1.111190
C106 H108 1.105832
C110 H111 1.107252
C110 H113 1.111361
C110 H112 1.108236
C114 H116 1.107823
C114 H117 1.111300
C114 H115 1.108919

Solvation input

CPCM Dielectric -0.01676697Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2541.50778988 Eh
Nuclear Repulsion 8757.27714854 Eh
Electronic Energy -11298.78493842 Eh
One Electron Energy -20977.61804054 Eh
Two Electron Energy 9678.83310212 Eh
Potential Energy -4994.46338046 Eh
Kinetic Energy 2452.95559058 Eh
Virial Ratio 2.03610020
MP2 Energy -2545.79933201 Eh
Dispersion correction -0.114672866 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -90.62373 88.86024 -1.76350
y -100.87133 99.81083 -1.06050
z 26.06757 -25.19133 0.87623
μ [Debye] 5.68498

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.50778988 Eh
CPCM Dielectric -0.01676697 Eh
Nuclear Repulsion 8757.27714854 Eh
MP2 Energy -2545.79933201 Eh
Dispersion correction -0.114672866 Eh

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