GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-28-xa 3n-tbuxphos-28-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/870
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H53OPPd
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 2.003160
Pd1 O2 1.987486
Pd1 H33 1.956991
Pd1 P21 2.395600
O2 H3 0.978183
C4 C6 1.427949
C4 C5 1.393147
C5 H16 1.100305
C5 C9 1.427122
C6 H14 1.101204
C6 C7 1.389113
C7 H15 1.102334
C7 C8 1.425797
C8 C9 1.443028
C8 C13 1.425882
C9 C10 1.427248
C10 H19 1.101987
C10 C11 1.387188
C11 H20 1.100857
C11 C12 1.422133
C12 H17 1.100657
C12 C13 1.387445
C13 H18 1.101660
P21 C22 1.924597
P21 C35 1.916662
P21 C48 1.858965
C22 C23 1.538027
C22 C27 1.531278
C22 C31 1.541722
C23 H25 1.111071
C23 H24 1.106301
C23 H26 1.108963
C27 H28 1.106948
C27 H30 1.111667
C27 H29 1.107532
C31 H32 1.112331
C31 H33 1.142003
C31 H34 1.103319
C35 C40 1.537134
C35 C36 1.538559
C35 C44 1.544458
C36 H39 1.105748
C36 H37 1.107778
C36 H38 1.110667
C40 H41 1.106511
C40 H42 1.106723
C40 H43 1.111258
C44 H45 1.108941
C44 H46 1.105895
C44 H47 1.111084
C48 C49 1.428090
C48 C91 1.415459
C49 C88 1.415236
C49 C50 1.504949
C50 C77 1.423710
C50 C51 1.423008
C51 C52 1.530132
C51 C62 1.409585
C52 C53 1.537396
C52 C58 1.541885
C52 H57 1.111889
C53 H56 1.106784
C53 H55 1.108797
C53 H54 1.109098
C58 H59 1.109821
C58 H61 1.106116
C58 H60 1.109561
C62 C64 1.402947
C62 H63 1.098233
C64 C65 1.525894
C64 C75 1.405689
C65 H74 1.114624
C65 C70 1.531695
C65 C66 1.541605
C66 H68 1.109183
C66 H67 1.107182
C66 H69 1.108268
C70 H71 1.109579
C70 H73 1.108807
C70 H72 1.108305
C75 H76 1.100861
C75 C77 1.402089
C77 C78 1.523893
C78 C79 1.540316
C78 C83 1.535176
C78 H87 1.108002
C79 H81 1.109845
C79 H80 1.108213
C79 H82 1.109975
C83 H86 1.110480
C83 H84 1.109523
C83 H85 1.110176
C88 H94 1.099957
C88 C89 1.399109
C89 C90 1.401422
C89 H92 1.100584
C90 H93 1.100433
C90 C91 1.399469
C91 H95 1.097002

Solvation input

CPCM Dielectric -0.01801756Eh

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 -2056.70206679 Eh
Nuclear Repulsion 6153.81907497 Eh
Electronic Energy -8210.52114177 Eh
One Electron Energy -15114.56853934 Eh
Two Electron Energy 6904.04739758 Eh
Potential Energy -4026.53034877 Eh
Kinetic Energy 1969.82828197 Eh
Virial Ratio 2.04410221
MP2 Energy -2060.15860459 Eh
Dispersion correction -0.092233772 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.56578 -25.01502 2.55076
y 89.43922 -88.79423 0.64499
z -10.19034 11.89462 1.70428
μ [Debye] 7.96802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2056.70206679 Eh
CPCM Dielectric -0.01801756 Eh
Nuclear Repulsion 6153.81907497 Eh
MP2 Energy -2060.15860459 Eh
Dispersion correction -0.092233772 Eh

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