GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-28-xa 3o-tbubrettphos-28-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/814
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H57O3PPd
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 C4 2.007564
Pd1 O2 1.992319
Pd1 P21 2.401990
O2 H3 0.977599
C4 C6 1.430018
C4 C5 1.392534
C5 H16 1.101911
C5 C9 1.428653
C6 H14 1.100863
C6 C7 1.388968
C7 H15 1.102508
C7 C8 1.425802
C8 C13 1.425582
C8 C9 1.443421
C9 C10 1.426767
C10 C11 1.387276
C10 H19 1.101571
C11 C12 1.421807
C11 H20 1.100962
C12 H17 1.100783
C12 C13 1.387514
C13 H18 1.101809
P21 C22 1.941135
P21 C35 1.917882
P21 C48 1.860434
C22 C27 1.535025
C22 C23 1.532071
C22 C31 1.547521
C23 H24 1.104859
C23 H25 1.111853
C23 H26 1.106257
C27 H29 1.104459
C27 H30 1.111202
C27 H28 1.104204
C31 H33 1.144779
C31 H34 1.112565
C31 H32 1.107609
C35 C40 1.538948
C35 C36 1.543065
C35 C44 1.533570
C36 H38 1.108014
C36 H37 1.110691
C36 H39 1.109300
C40 H42 1.111008
C40 H41 1.107340
C40 H43 1.108363
C44 H47 1.104819
C44 H46 1.105077
C44 H45 1.111771
C48 C49 1.423380
C48 C91 1.426044
C49 C88 1.428335
C49 C50 1.506820
C50 C51 1.422586
C50 C77 1.421316
C51 C52 1.526358
C51 C62 1.407897
C52 C58 1.541501
C52 C53 1.534839
C52 H57 1.109486
C53 H54 1.107496
C53 H56 1.109087
C53 H55 1.109011
C58 H61 1.110124
C58 H60 1.106042
C58 H59 1.109950
C62 H63 1.098360
C62 C64 1.402525
C64 C75 1.404666
C64 C65 1.525786
C65 H74 1.114455
C65 C66 1.541442
C65 C70 1.531872
C66 H67 1.109365
C66 H69 1.107952
C66 H68 1.108732
C70 H72 1.108439
C70 H73 1.108747
C70 H71 1.109894
C75 C77 1.403787
C75 H76 1.101238
C77 C78 1.525378
C78 H87 1.109137
C78 C79 1.540898
C78 C83 1.538246
C79 H82 1.105186
C79 H81 1.110312
C79 H80 1.110027
C83 H84 1.110196
C83 H85 1.107321
C83 H86 1.109231
C88 C89 1.401224
C88 O95 1.367364
C89 H92 1.097596
C89 C90 1.401782
C90 C91 1.400251
C90 H93 1.097580
C91 O94 1.367712
O94 C96 1.413477
O95 C100 1.413694
C96 H98 1.112849
C96 H99 1.106077
C96 H97 1.113023
C100 H102 1.113440
C100 H101 1.105558
C100 H103 1.113579

Solvation input

CPCM Dielectric -0.01999865Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2285.14532136 Eh
Nuclear Repulsion 7190.64724168 Eh
Electronic Energy -9475.79256304 Eh
One Electron Energy -17499.47514006 Eh
Two Electron Energy 8023.68257702 Eh
Potential Energy -4482.63724417 Eh
Kinetic Energy 2197.49192281 Eh
Virial Ratio 2.03988793
MP2 Energy -2288.97408321 Eh
Dispersion correction -0.098625267 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.28599 -58.24327 4.04272
y 85.53098 -85.33272 0.19826
z -10.94803 12.94137 1.99334
μ [Debye] 11.46807

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.14532136 Eh
CPCM Dielectric -0.01999865 Eh
Nuclear Repulsion 7190.64724168 Eh
MP2 Energy -2288.97408321 Eh
Dispersion correction -0.098625267 Eh

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