GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-orcasp 3m_cyjohnphos_6omee17_et2_h2o
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5384
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H56BO6PPd
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 C86 2.017195
Pd1 O25 1.981863
Pd1 O2 2.200211
Pd1 P30 2.383679
O2 B4 1.372962
O2 H3 1.029781
B4 O10 1.379726
B4 O20 1.374863
H5 C6 1.107384
C6 C12 1.532744
C6 H7 1.107397
C6 H8 1.108047
H9 C11 1.108333
O10 C12 1.460560
C11 C12 1.524108
C11 H15 1.107705
C11 H13 1.105371
C12 C18 1.584419
H14 C17 1.108446
H16 C17 1.107720
C17 C18 1.524062
C17 H22 1.104305
C18 C21 1.532800
C18 O20 1.456305
H19 C21 1.107442
C21 H24 1.107649
C21 H23 1.107310
O25 H26 0.977312
O27 H29 0.977386
O27 H28 0.992195
P30 C37 1.857841
P30 C61 1.869502
P30 C78 1.874978
H31 C32 1.100662
C32 C34 1.402756
C32 C35 1.401177
H33 C34 1.098099
C34 C37 1.412169
C35 C38 1.401168
C35 H36 1.100625
C37 C39 1.427574
C38 H40 1.100841
C38 C39 1.410295
C39 C41 1.490777
C41 C42 1.411544
C41 C48 1.412109
C42 C44 1.401725
C42 H43 1.100334
C44 C49 1.403469
C44 H51 1.100071
H45 C47 1.100854
H46 C48 1.101080
C47 C49 1.404921
C47 C48 1.402531
C49 H50 1.100691
H52 C55 1.110554
H53 C56 1.109147
H54 C56 1.112641
C55 H57 1.112746
C55 C58 1.534226
C55 C56 1.535277
C56 C61 1.541065
C58 H60 1.110767
C58 H59 1.114135
C58 C63 1.534718
C61 C64 1.537019
C61 H62 1.111542
C63 C64 1.536231
C63 H66 1.112998
C63 H67 1.110930
C64 H68 1.108500
C64 H65 1.110609
H69 C72 1.110556
H70 C73 1.109269
H71 C73 1.111278
C72 H74 1.113961
C72 C73 1.536571
C72 C75 1.534411
C73 C78 1.537631
C75 H77 1.110470
C75 H76 1.113546
C75 C80 1.534465
C78 H79 1.114785
C78 C81 1.544072
C80 H83 1.113726
C80 H84 1.110310
C80 C81 1.534140
C81 H85 1.111575
C81 H82 1.109740
C86 C88 1.435681
C86 C87 1.398858
C87 H98 1.103778
C87 C91 1.433682
C88 C89 1.386869
C88 H96 1.101217
C89 C90 1.430372
C89 H97 1.102715
C90 C95 1.418382
C90 C91 1.444199
C91 C92 1.422129
C92 H100 1.101463
C92 C93 1.388967
C93 C94 1.426210
C93 H101 1.098269
C94 O102 1.364741
C94 C95 1.395808
C95 H99 1.100206
O102 C103 1.413205
C103 H105 1.106103
C103 H104 1.113686
C103 H106 1.113782

Solvation input

CPCM Dielectric -0.01939934Eh

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 -2534.78108500 Eh
Nuclear Repulsion 7845.85178356 Eh
Electronic Energy -10380.63286856 Eh
One Electron Energy -19152.05367379 Eh
Two Electron Energy 8771.42080523 Eh
Potential Energy -4981.18554109 Eh
Kinetic Energy 2446.40445608 Eh
Virial Ratio 2.03612511
MP2 Energy -2538.93134831 Eh
Dispersion correction -0.096221345 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.36074 30.56468 0.20394
y -40.17557 38.80040 -1.37517
z 43.05539 -41.16182 1.89356
μ [Debye] 5.97094

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2534.781085 Eh
CPCM Dielectric -0.01939934 Eh
Nuclear Repulsion 7845.85178356 Eh
MP2 Energy -2538.93134831 Eh
Dispersion correction -0.096221345 Eh

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