GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-06-c2-h2o 3q-adjohnphos-06-c2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/743
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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 C12 1.966855
Pd1 O2 2.164703
Pd1 O7 2.257598
Pd1 P31 2.294037
O2 B4 1.531770
O2 H3 0.976296
B4 O5 1.437225
B4 O6 1.457875
B4 O7 1.519757
O5 H29 0.971963
O6 H30 0.972843
O7 H8 0.975288
O9 H10 0.990516
O9 H11 0.977527
C12 C14 1.428519
C12 C13 1.389969
C13 H24 1.099769
C13 C17 1.428126
C14 H22 1.100722
C14 C15 1.389018
C15 H23 1.101939
C15 C16 1.426063
C16 C21 1.425551
C16 C17 1.442862
C17 C18 1.426596
C18 H27 1.101552
C18 C19 1.387352
C19 H28 1.100858
C19 C20 1.421846
C20 C21 1.387667
C20 H25 1.100596
C21 H26 1.101572
P31 C32 1.861219
P31 C78 1.915552
P31 C53 1.930690
C32 C33 1.426427
C32 C51 1.415015
C33 C34 1.415381
C33 C40 1.497623
C34 C36 1.398854
C34 H35 1.100405
C36 C38 1.400632
C36 H37 1.100484
C38 C51 1.399655
C38 H39 1.100303
C40 C49 1.411627
C40 C41 1.411491
C41 H48 1.100578
C41 C42 1.404078
C42 C44 1.404793
C42 H43 1.100886
C44 H45 1.100706
C44 C46 1.403421
C46 H47 1.101164
C46 C49 1.405701
C49 H50 1.099070
C51 H52 1.096597
C53 C54 1.550494
C53 C72 1.555277
C53 C75 1.549359
C54 C57 1.541006
C54 H55 1.105638
C54 H56 1.107862
C57 H58 1.111034
C57 C59 1.539203
C57 C69 1.539773
C59 H68 1.111184
C59 C61 1.538544
C59 H60 1.111182
C61 H62 1.109196
C61 C63 1.537590
C61 C72 1.538141
C63 H66 1.111497
C63 H67 1.111430
C63 C64 1.538984
C64 C75 1.547649
C64 H65 1.111105
C64 C69 1.539744
C69 H70 1.111880
C69 H71 1.111014
C72 H74 1.109557
C72 H73 1.111533
C75 H76 1.109034
C75 H77 1.108003
C78 C97 1.549974
C78 C100 1.546859
C78 C79 1.548315
C79 H80 1.108635
C79 C82 1.540207
C79 H81 1.103761
C82 H83 1.110940
C82 C94 1.539790
C82 C84 1.538079
C84 H93 1.111417
C84 H85 1.111466
C84 C86 1.538933
C86 C97 1.547980
C86 H87 1.111100
C86 C88 1.540013
C88 H92 1.111261
C88 C89 1.539062
C88 H91 1.111823
C89 H90 1.110682
C89 C94 1.539812
C89 C100 1.541274
C94 H96 1.111227
C94 H95 1.110784
C97 H99 1.105648
C97 H98 1.108704
C100 H102 1.109467
C100 H101 1.105259

Solvation input

CPCM Dielectric -0.01672063Eh

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 -2495.40995086 Eh
Nuclear Repulsion 8155.86525519 Eh
Electronic Energy -10651.27520605 Eh
One Electron Energy -19715.89725366 Eh
Two Electron Energy 9064.62204761 Eh
Potential Energy -4902.73887883 Eh
Kinetic Energy 2407.32892797 Eh
Virial Ratio 2.03658869
MP2 Energy -2499.51467879 Eh
Dispersion correction -0.107022105 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.82066 -28.07177 1.74889
y -112.80773 110.44969 -2.35805
z -51.69259 51.92901 0.23643
μ [Debye] 7.48641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.40995086 Eh
CPCM Dielectric -0.01672063 Eh
Nuclear Repulsion 8155.86525519 Eh
MP2 Energy -2499.51467879 Eh
Dispersion correction -0.107022105 Eh

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