GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-59-t2-2h2o/3y-me4tbuxphos-59-t2-2h2o-orcasp 3y-me4tbuxphos-59-t2-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3340
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 O7 2.030674
Pd1 C12 1.998639
Pd1 O2 2.167327
O2 H3 0.992498
O2 B4 1.407731
B4 O31 1.344779
B4 O6 1.385045
O5 H29 1.018294
O5 H33 0.973817
O6 H30 0.973520
O7 H8 0.979612
O9 H10 1.028462
O9 H11 0.972908
C12 C14 1.427046
C12 C13 1.392990
C13 H24 1.097022
C13 C17 1.428349
C14 C15 1.388301
C14 H22 1.095425
C15 C16 1.425193
C15 H23 1.102335
C16 C21 1.425379
C16 C17 1.441277
C17 C18 1.426714
C18 H27 1.101969
C18 C19 1.387549
C19 H28 1.100815
C19 C20 1.421774
C20 H25 1.100648
C20 C21 1.387674
C21 H26 1.101666
O31 H32 1.013145
P34 C48 1.910626
P34 C108 1.939209
P34 C35 1.965236
C35 C36 1.535822
C35 C40 1.546203
C35 C44 1.539927
C36 H39 1.108267
C36 H37 1.105453
C36 H38 1.110998
C40 H43 1.105941
C40 H41 1.110102
C40 H42 1.103829
C44 H46 1.104627
C44 H47 1.105011
C44 H45 1.109434
C48 C49 1.426012
C48 C69 1.436886
C49 C50 1.500256
C49 C54 1.420912
C50 H52 1.112491
C50 H53 1.090947
C50 H51 1.106496
C54 C55 1.511548
C54 C59 1.409012
C55 H56 1.103145
C55 H57 1.111172
C55 H58 1.109302
C59 C65 1.510163
C59 C60 1.417680
C60 C61 1.512104
C60 C69 1.423575
C61 H64 1.109021
C61 H62 1.102392
C61 H63 1.109777
C65 H66 1.112433
C65 H68 1.107028
C65 H67 1.104313
C69 C70 1.506716
C70 C71 1.433276
C70 C97 1.423453
C71 C72 1.532703
C71 C82 1.409013
C72 C73 1.535330
C72 C77 1.542245
C72 H81 1.107506
C73 H74 1.104913
C73 H75 1.108595
C73 H76 1.109770
C77 H79 1.109830
C77 H80 1.103810
C77 H78 1.109404
C82 C84 1.412066
C82 H83 1.100796
C84 C85 1.523751
C84 C95 1.400528
C85 H94 1.114247
C85 C86 1.531994
C85 C90 1.541849
C86 H88 1.109070
C86 H89 1.108240
C86 H87 1.108958
C90 H93 1.107493
C90 H92 1.109334
C90 H91 1.107492
C95 H96 1.098595
C95 C97 1.410901
C97 C98 1.530254
C98 C104 1.542937
C98 H99 1.109409
C98 C100 1.536200
C100 H101 1.110377
C100 H102 1.108951
C100 H103 1.104596
C104 H105 1.104275
C104 H107 1.109414
C104 H106 1.109722
C108 C109 1.535197
C108 C117 1.538886
C108 C113 1.539677
C109 H112 1.111284
C109 H110 1.105187
C109 H111 1.106016
C113 H115 1.111133
C113 H116 1.107600
C113 H114 1.103019
C117 H119 1.111469
C117 H118 1.104278
C117 H120 1.108833

Solvation input

CPCM Dielectric -0.01737311Eh

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 -2617.83000176 Eh
Nuclear Repulsion 9121.04745499 Eh
Electronic Energy -11738.87745675 Eh
One Electron Energy -21811.48870172 Eh
Two Electron Energy 10072.61124497 Eh
Potential Energy -5147.05226639 Eh
Kinetic Energy 2529.22226463 Eh
Virial Ratio 2.03503359
MP2 Energy -2622.24454999 Eh
Dispersion correction -0.116835312 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -93.42056 90.93126 -2.48931
y 75.79747 -75.19831 0.59916
z -9.40843 8.90264 -0.50578
μ [Debye] 6.63379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2617.83000176 Eh
CPCM Dielectric -0.01737311 Eh
Nuclear Repulsion 9121.04745499 Eh
MP2 Energy -2622.24454999 Eh
Dispersion correction -0.116835312 Eh

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