GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-39-t2-lig/3j-iprjohnphos-39-t2-lig-orcasp 3j-iprjohnphos-39-t2-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4440
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H57BO4P2Pd
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 P28 2.432486
Pd1 O4 2.205613
Pd1 O2 1.991987
Pd1 C9 2.025844
O2 H3 0.977386
O4 H6 0.987047
O4 B7 1.402865
O5 B7 1.351023
O5 H26 1.002614
B7 O8 1.377651
O8 H27 0.973566
C9 C10 1.394357
C9 C11 1.431104
C10 C14 1.426411
C10 H21 1.099364
C11 C12 1.388858
C11 H19 1.100164
C12 H20 1.102658
C12 C13 1.425470
C13 C14 1.441274
C13 C18 1.425093
C14 C15 1.426832
C15 C16 1.388363
C15 H24 1.101582
C16 H25 1.101294
C16 C17 1.422337
C17 H22 1.100778
C17 C18 1.388247
C18 H23 1.101840
P28 C60 1.895093
P28 C29 1.865394
P28 C50 1.883607
C29 C30 1.420776
C29 C48 1.413490
C30 C31 1.415716
C30 C37 1.488138
C31 H32 1.100581
C31 C33 1.398363
C33 C35 1.403243
C33 H34 1.100521
C35 H36 1.100539
C35 C48 1.399563
C37 C38 1.415678
C37 C46 1.413537
C38 H39 1.101232
C38 C40 1.406048
C40 C42 1.404515
C40 H41 1.099890
C42 C44 1.402871
C42 H43 1.099868
C44 H45 1.099612
C44 C46 1.404145
C46 H47 1.098755
C48 H49 1.100805
C50 H51 1.113075
C50 C56 1.533187
C50 C52 1.535441
C52 H55 1.108628
C52 H54 1.110076
C52 H53 1.109397
C56 H59 1.108623
C56 H58 1.110223
C56 H57 1.106997
C60 C66 1.534855
C60 H61 1.113403
C60 C62 1.532836
C62 H64 1.110260
C62 H63 1.109276
C62 H65 1.105490
C66 H69 1.108033
C66 H68 1.109997
C66 H67 1.106340
P70 C71 1.884821
P70 C81 1.857019
P70 C102 1.901369
C71 H80 1.107002
C71 C76 1.535042
C71 C72 1.530707
C72 H73 1.110004
C72 H74 1.109120
C72 H75 1.105746
C76 H79 1.107957
C76 H77 1.110373
C76 H78 1.109115
C81 C82 1.424126
C81 C100 1.414093
C82 C94 1.412461
C82 C83 1.492032
C83 C92 1.411001
C83 C84 1.410953
C84 H85 1.099761
C84 C86 1.402724
C86 H87 1.100786
C86 C88 1.404287
C88 H89 1.100624
C88 C90 1.404002
C90 C92 1.402753
C90 H91 1.100776
C92 H93 1.100885
C94 C96 1.401567
C94 H95 1.101003
C96 C98 1.401197
C96 H97 1.100786
C98 C100 1.401407
C98 H99 1.099398
C100 H101 1.101581
C102 C108 1.531729
C102 C104 1.536160
C102 H103 1.112730
C104 H106 1.108972
C104 H107 1.110854
C104 H105 1.106438
C108 H110 1.107108
C108 H109 1.109625
C108 H111 1.110585

Solvation input

CPCM Dielectric -0.02055189Eh

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 -2916.27886737 Eh
Nuclear Repulsion 9036.72593676 Eh
Electronic Energy -11953.00480414 Eh
One Electron Energy -22053.06517400 Eh
Two Electron Energy 10100.06036986 Eh
Potential Energy -5743.46177926 Eh
Kinetic Energy 2827.18291188 Eh
Virial Ratio 2.03151404
MP2 Energy -2920.63165282 Eh
Dispersion correction -0.113804423 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 36.74029 -38.04240 -1.30211
y -79.11177 80.27450 1.16273
z -105.20258 103.57776 -1.62482
μ [Debye] 6.06177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2916.27886737 Eh
CPCM Dielectric -0.02055189 Eh
Nuclear Repulsion 9036.72593676 Eh
MP2 Energy -2920.63165282 Eh
Dispersion correction -0.113804423 Eh

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