GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-36-ts-rxt-yb 3n-tbuxphos-36-ts-rxt-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/862
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 O2 1.982973
Pd1 P31 2.274863
Pd1 O8 2.146865
O2 H3 0.981890
O4 H6 0.977413
O4 B7 1.499547
O5 B7 1.472000
O5 H26 0.972196
B7 O8 1.531741
B7 C9 1.618584
O8 H27 0.976130
C9 C11 1.431244
C9 C10 1.394000
C10 H21 1.103152
C10 C14 1.426481
C11 C12 1.385960
C11 H19 1.102294
C12 H20 1.102123
C12 C13 1.426708
C13 C18 1.425655
C13 C14 1.443096
C14 C15 1.426300
C15 C16 1.387365
C15 H24 1.102064
C16 C17 1.421733
C16 H25 1.100785
C17 C18 1.387624
C17 H22 1.100735
C18 H23 1.101659
O28 H29 0.977919
O28 H30 1.004586
P31 C80 1.933312
P31 C93 1.932663
P31 C32 1.869881
C32 C33 1.416740
C32 C41 1.426456
C33 C34 1.398725
C33 H40 1.094835
C34 H35 1.100254
C34 C36 1.400096
C36 H37 1.100437
C36 C38 1.397732
C38 H39 1.099594
C38 C41 1.415887
C41 C42 1.500577
C42 C43 1.425454
C42 C69 1.422313
C43 C44 1.530446
C43 C54 1.406563
C44 C49 1.535591
C44 C45 1.542986
C44 H53 1.108702
C45 H47 1.109817
C45 H46 1.109555
C45 H48 1.106055
C49 H50 1.108793
C49 H51 1.109711
C49 H52 1.106793
C54 C56 1.405361
C54 H55 1.099336
C56 C57 1.520477
C56 C67 1.406157
C57 C59 1.533031
C57 H58 1.108828
C57 C63 1.539740
C59 H60 1.108101
C59 H62 1.107704
C59 H61 1.110452
C63 H66 1.108535
C63 H65 1.110476
C63 H64 1.109482
C67 C69 1.408565
C67 H68 1.101754
C69 C70 1.529216
C70 C72 1.542468
C70 C76 1.535822
C70 H71 1.110406
C72 H73 1.106697
C72 H75 1.109629
C72 H74 1.109609
C76 H78 1.108789
C76 H79 1.109705
C76 H77 1.105864
C80 C89 1.537263
C80 C81 1.539981
C80 C85 1.539390
C81 H83 1.106001
C81 H84 1.111116
C81 H82 1.104938
C85 H88 1.107374
C85 H87 1.106869
C85 H86 1.110487
C89 H91 1.105871
C89 H90 1.105638
C89 H92 1.110973
C93 C102 1.539958
C93 C98 1.544364
C93 C94 1.540629
C94 H97 1.110774
C94 H96 1.107467
C94 H95 1.106110
C98 H100 1.110896
C98 H101 1.105659
C98 H99 1.106537
C102 H105 1.106276
C102 H104 1.110655
C102 H103 1.105307

Solvation input

CPCM Dielectric -0.01695327Eh

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 -2384.86340073 Eh
Nuclear Repulsion 7549.73531010 Eh
Electronic Energy -9934.59871083 Eh
One Electron Energy -18355.78695656 Eh
Two Electron Energy 8421.18824573 Eh
Potential Energy -4682.00142870 Eh
Kinetic Energy 2297.13802797 Eh
Virial Ratio 2.03818899
MP2 Energy -2388.81557506 Eh
Dispersion correction -0.101253711 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.75380 28.97890 2.22510
y 91.50336 -90.92261 0.58075
z -76.23394 74.59990 -1.63404
μ [Debye] 7.17059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.86340073 Eh
CPCM Dielectric -0.01695327 Eh
Nuclear Repulsion 7549.7353101 Eh
MP2 Energy -2388.81557506 Eh
Dispersion correction -0.101253711 Eh

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