GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-01-rxt 3p-me4tbuxphos-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/794
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 O4 2.183633
Pd1 O8 2.166789
Pd1 P28 2.278470
Pd1 O2 1.991729
O2 H3 0.980555
O4 B7 1.561864
O4 H6 0.980715
O5 H26 0.970754
O5 B7 1.432434
B7 O8 1.539058
B7 C9 1.614381
O8 H27 0.983030
C9 C11 1.432990
C9 C10 1.393420
C10 C14 1.427066
C10 H21 1.104143
C11 H19 1.102119
C11 C12 1.385972
C12 H20 1.102152
C12 C13 1.427212
C13 C18 1.424983
C13 C14 1.442707
C14 C15 1.425887
C15 C16 1.387763
C15 H24 1.101880
C16 C17 1.421551
C16 H25 1.100822
C17 C18 1.387897
C17 H22 1.100735
C18 H23 1.101661
P28 C42 1.965557
P28 C29 1.929726
P28 C55 1.901770
C29 C30 1.536677
C29 C38 1.540982
C29 C34 1.540436
C30 H32 1.110816
C30 H31 1.105635
C30 H33 1.104028
C34 H35 1.105278
C34 H36 1.108508
C34 H37 1.110869
C38 H39 1.106788
C38 H40 1.107643
C38 H41 1.110949
C42 C51 1.548481
C42 C43 1.537075
C42 C47 1.543482
C43 H45 1.107601
C43 H46 1.110655
C43 H44 1.106065
C47 H50 1.109980
C47 H48 1.105683
C47 H49 1.103871
C51 H52 1.111208
C51 H54 1.106416
C51 H53 1.104710
C55 C110 1.424571
C55 C56 1.436217
C56 C95 1.425015
C56 C57 1.508848
C57 C84 1.430112
C57 C58 1.429120
C58 C59 1.412080
C58 C74 1.533546
C59 H73 1.097767
C59 C60 1.403314
C60 C71 1.409354
C60 C61 1.524648
C61 C62 1.529789
C61 H66 1.113334
C61 C67 1.541000
C62 H64 1.105861
C62 H65 1.110645
C62 H63 1.107794
C67 H68 1.108020
C67 H70 1.110120
C67 H69 1.109023
C71 H72 1.100092
C71 C84 1.407044
C74 C75 1.540529
C74 C79 1.538644
C74 H83 1.107677
C75 H78 1.109938
C75 H76 1.105024
C75 H77 1.109418
C79 H82 1.108688
C79 H81 1.109428
C79 H80 1.107083
C84 C85 1.529379
C85 H90 1.105584
C85 C86 1.539613
C85 C91 1.534331
C86 H89 1.109133
C86 H88 1.109693
C86 H87 1.104546
C91 H93 1.107505
C91 H94 1.106294
C91 H92 1.110588
C95 C100 1.419731
C95 C96 1.515351
C96 H98 1.109981
C96 H97 1.108525
C96 H99 1.101605
C100 C101 1.509118
C100 C105 1.410397
C101 H102 1.111965
C101 H104 1.103695
C101 H103 1.107441
C105 C110 1.421138
C105 C106 1.510963
C106 H108 1.110464
C106 H107 1.109931
C106 H109 1.102734
C110 C111 1.501662
C111 H114 1.111778
C111 H113 1.106806
C111 H112 1.092763

Solvation input

CPCM Dielectric -0.01702135Eh

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 -2465.29752169 Eh
Nuclear Repulsion 8338.25946089 Eh
Electronic Energy -10803.55698258 Eh
One Electron Energy -20035.45576877 Eh
Two Electron Energy 9231.89878619 Eh
Potential Energy -4842.21788496 Eh
Kinetic Energy 2376.92036326 Eh
Virial Ratio 2.03718137
MP2 Energy -2469.46547005 Eh
Dispersion correction -0.112164950 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.98086 -2.69996 2.28089
y -136.97436 134.71167 -2.26268
z 41.80779 -41.00359 0.80420
μ [Debye] 8.41828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.29752169 Eh
CPCM Dielectric -0.01702135 Eh
Nuclear Repulsion 8338.25946089 Eh
MP2 Energy -2469.46547005 Eh
Dispersion correction -0.112164950 Eh

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