GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-72-t4-boh3h2o/3y-me4tbuxphos-72-t4-boh3h2o-orcasp 3y-me4tbuxphos-72-t4-boh3h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3314
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 O2 1.982421
Pd1 O26 2.190578
Pd1 O27 2.191187
Pd1 P34 2.263748
O2 H4 0.994435
H3 C5 1.101240
C5 C7 1.422064
C5 C6 1.388060
C6 H17 1.101272
C6 C10 1.427436
C7 H15 1.100704
C7 C8 1.387462
C8 C9 1.426610
C8 H16 1.101502
C9 C14 1.426251
C9 C10 1.443853
C10 C11 1.427263
C11 H20 1.101107
C11 C12 1.387087
C12 C13 1.421901
C12 H21 1.100804
C13 H18 1.100815
C13 C14 1.387417
C14 H19 1.101551
O22 B25 1.459446
O22 H23 0.972933
H24 O26 0.982503
B25 O27 1.544403
B25 O28 1.438132
B25 O26 1.506213
O27 H30 0.975709
O28 H29 0.971866
H31 O32 0.979148
O32 H33 0.989777
P34 C108 1.931395
P34 C35 1.973717
P34 C48 1.906493
C35 C44 1.537849
C35 C36 1.547053
C35 C40 1.545079
C36 H38 1.101094
C36 H37 1.106665
C36 H39 1.110573
C40 H43 1.103647
C40 H42 1.105695
C40 H41 1.109735
C44 H47 1.110933
C44 H45 1.107408
C44 H46 1.107049
C48 C69 1.440671
C48 C49 1.425326
C49 C54 1.420513
C49 C50 1.500427
C50 H53 1.111512
C50 H51 1.091483
C50 H52 1.107109
C54 C59 1.408652
C54 C55 1.511279
C55 H58 1.102662
C55 H56 1.110733
C55 H57 1.109696
C59 C60 1.418954
C59 C65 1.509614
C60 C69 1.425330
C60 C61 1.512605
C61 H62 1.108928
C61 H64 1.101747
C61 H63 1.109554
C65 H67 1.103769
C65 H66 1.111966
C65 H68 1.107249
C69 C70 1.510475
C70 C71 1.432481
C70 C97 1.427643
C71 C82 1.402894
C71 C72 1.530952
C72 C77 1.541720
C72 C73 1.534863
C72 H81 1.107779
C73 H74 1.105854
C73 H75 1.109197
C73 H76 1.110289
C77 H78 1.110076
C77 H79 1.104780
C77 H80 1.109726
C82 C84 1.403785
C82 H83 1.099083
C84 C85 1.520685
C84 C95 1.403606
C85 H94 1.109050
C85 C90 1.536628
C85 C86 1.538052
C86 H88 1.110197
C86 H87 1.107720
C86 H89 1.108850
C90 H92 1.108637
C90 H91 1.109638
C90 H93 1.110181
C95 H96 1.101046
C95 C97 1.411206
C97 C98 1.531200
C98 C104 1.543574
C98 C100 1.538175
C98 H99 1.109237
C100 H102 1.109322
C100 H103 1.109679
C100 H101 1.102717
C104 H107 1.109843
C104 H105 1.109739
C104 H106 1.102941
C108 C109 1.541775
C108 C113 1.536472
C108 C117 1.538171
C109 H110 1.110117
C109 H112 1.106757
C109 H111 1.106316
C113 H114 1.105576
C113 H116 1.104174
C113 H115 1.111111
C117 H120 1.102898
C117 H118 1.107462
C117 H119 1.110847

Solvation input

CPCM Dielectric -0.01833664Eh

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 -2617.84406655 Eh
Nuclear Repulsion 9021.37995011 Eh
Electronic Energy -11639.22401665 Eh
One Electron Energy -21612.03230522 Eh
Two Electron Energy 9972.80828857 Eh
Potential Energy -5146.93624606 Eh
Kinetic Energy 2529.09217952 Eh
Virial Ratio 2.03509239
MP2 Energy -2622.25220925 Eh
Dispersion correction -0.114796446 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.78875 4.65534 -3.13341
y 116.29626 -115.84761 0.44864
z 6.31668 -4.37828 1.93839
μ [Debye] 9.43446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.84406655 Eh
CPCM Dielectric -0.01833664 Eh
Nuclear Repulsion 9021.37995011 Eh
MP2 Energy -2622.25220925 Eh
Dispersion correction -0.114796446 Eh

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