GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-41-p1-boh3 3k-tbujohnphos-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1019
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H65BO4P2Pd
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 2.129135
Pd1 C9 2.021341
Pd1 P70 2.369744
O2 H3 0.978112
O4 H6 1.032059
O4 B7 1.372570
O5 B7 1.385895
O5 H26 0.973155
B7 O8 1.381221
O8 H27 0.975924
C9 C11 1.432098
C9 C10 1.393501
C10 C14 1.428971
C10 H21 1.099481
C11 C12 1.388517
C11 H19 1.100506
C12 H20 1.102122
C12 C13 1.424795
C13 C14 1.441569
C13 C18 1.425260
C14 C15 1.426534
C15 C16 1.387383
C15 H24 1.101739
C16 H25 1.100833
C16 C17 1.421700
C17 H22 1.100606
C17 C18 1.387611
C18 H23 1.101549
P28 C29 1.946636
P28 C39 1.929523
P28 C49 1.891247
C29 C30 1.536085
C29 C38 1.539841
C29 C34 1.539865
C30 H33 1.111213
C30 H32 1.106189
C30 H31 1.107260
C34 H36 1.106318
C34 H35 1.105055
C34 H37 1.109231
C38 H112 1.106531
C38 H113 1.110841
C38 H114 1.107617
C39 C44 1.544443
C39 C40 1.535213
C39 C48 1.536797
C40 H42 1.100437
C40 H43 1.111149
C40 H41 1.105897
C44 H47 1.102892
C44 H46 1.110930
C44 H45 1.107226
C48 H115 1.105737
C48 H116 1.102187
C48 H117 1.110726
C49 C68 1.417444
C49 C50 1.428571
C50 C62 1.417281
C50 C51 1.497437
C51 C52 1.409713
C51 C60 1.411488
C52 C53 1.403252
C52 H59 1.100509
C53 C55 1.403401
C53 H54 1.100666
C55 H56 1.100447
C55 C57 1.403769
C57 H58 1.100578
C57 C60 1.402772
C60 H61 1.099374
C62 C64 1.398252
C62 H63 1.100674
C64 C66 1.399563
C64 H65 1.100540
C66 C68 1.399175
C66 H67 1.099101
C68 H69 1.096077
P70 C71 1.944017
P70 C91 1.887667
P70 C81 1.925417
C71 C77 1.538225
C71 C73 1.536540
C71 C72 1.538072
C72 H121 1.110316
C72 H123 1.104912
C72 H122 1.106902
C73 H74 1.110858
C73 H75 1.102986
C73 H76 1.105786
C77 H80 1.100949
C77 H79 1.110412
C77 H78 1.106327
C81 C83 1.535049
C81 C87 1.541451
C81 C82 1.534528
C82 H119 1.101182
C82 H120 1.103497
C82 H118 1.110913
C83 H84 1.106510
C83 H85 1.102278
C83 H86 1.110842
C87 H89 1.104347
C87 H88 1.105645
C87 H90 1.110244
C91 C110 1.420683
C91 C92 1.427903
C92 C104 1.417732
C92 C93 1.501162
C93 C94 1.411100
C93 C102 1.411600
C94 C95 1.402937
C94 H101 1.099038
C95 H96 1.100700
C95 C97 1.403016
C97 H98 1.100496
C97 C99 1.403554
C99 C102 1.403060
C99 H100 1.100640
C102 H103 1.098501
C104 C106 1.399836
C104 H105 1.100828
C106 H107 1.100600
C106 C108 1.400207
C108 H109 1.100848
C108 C110 1.398813
C110 H111 1.103995

Solvation input

CPCM Dielectric -0.02180323Eh

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 -3072.93687019 Eh
Nuclear Repulsion 10326.36641597 Eh
Electronic Energy -13399.30328616 Eh
One Electron Energy -24836.00619359 Eh
Two Electron Energy 11436.70290743 Eh
Potential Energy -6056.05457603 Eh
Kinetic Energy 2983.11770584 Eh
Virial Ratio 2.03010916
MP2 Energy -3077.64315121 Eh
Dispersion correction -0.130104202 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.32981 -72.39079 1.93902
y -48.03851 45.93737 -2.10114
z -40.15388 36.82351 -3.33037
μ [Debye] 11.15670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3072.93687019 Eh
CPCM Dielectric -0.02180323 Eh
Nuclear Repulsion 10326.36641597 Eh
MP2 Energy -3077.64315121 Eh
Dispersion correction -0.130104202 Eh

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