GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3424
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H54BO7PPd
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 O6 2.217353
Pd1 O2 1.996551
Pd1 O4 2.112238
Pd1 P13 2.257115
O2 H3 0.979769
O4 H11 1.329097
O4 B5 1.467652
B5 O10 1.677736
B5 O8 1.402744
B5 O6 1.478774
O6 H7 0.977754
O8 H9 0.971426
O10 H12 0.977416
O10 H11 1.169128
P13 C83 1.946804
P13 C14 1.931268
P13 C27 1.888161
C14 C15 1.537316
C14 C19 1.541074
C14 C23 1.537195
C15 H16 1.106005
C15 H18 1.102612
C15 H17 1.111273
C19 H21 1.106771
C19 H20 1.110560
C19 H22 1.105512
C23 H26 1.111020
C23 H25 1.103865
C23 H24 1.108018
C27 C44 1.427524
C27 C28 1.430135
C28 O29 1.363207
C28 C34 1.400875
O29 C30 1.413017
C30 H32 1.106427
C30 H33 1.112342
C30 H31 1.112866
C34 H35 1.096946
C34 C36 1.397735
C36 H37 1.097272
C36 C38 1.399008
C38 C44 1.429562
C38 O39 1.367819
O39 C40 1.413955
C40 H42 1.113220
C40 H41 1.113506
C40 H43 1.105622
C44 C45 1.506139
C45 C46 1.422856
C45 C72 1.427484
C46 C47 1.527045
C46 C57 1.407356
C47 C48 1.535065
C47 H56 1.108920
C47 C52 1.542822
C48 H49 1.105719
C48 H50 1.109291
C48 H51 1.110090
C52 H55 1.109894
C52 H54 1.104003
C52 H53 1.110144
C57 C59 1.404365
C57 H58 1.100045
C59 C60 1.523200
C59 C70 1.406125
C60 H69 1.111999
C60 C65 1.537590
C60 C61 1.539025
C61 H64 1.111235
C61 H62 1.109557
C61 H63 1.110444
C65 H66 1.109331
C65 H68 1.109467
C65 H67 1.108272
C70 H71 1.101514
C70 C72 1.408843
C72 C73 1.531193
C73 C79 1.536849
C73 C75 1.542468
C73 H74 1.108642
C75 H77 1.104614
C75 H78 1.110295
C75 H76 1.109610
C79 H82 1.109948
C79 H81 1.106990
C79 H80 1.109036
C83 C88 1.538493
C83 C92 1.537879
C83 C84 1.546471
C84 H87 1.111325
C84 H86 1.107928
C84 H85 1.104231
C88 H91 1.111138
C88 H90 1.106384
C88 H89 1.106306
C92 H93 1.110720
C92 H94 1.106601
C92 H95 1.099563

Solvation input

CPCM Dielectric -0.01583453Eh

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
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2228.62245079 Eh
Nuclear Repulsion 6596.23964962 Eh
Electronic Energy -8824.86210041 Eh
One Electron Energy -16248.57072461 Eh
Two Electron Energy 7423.70862420 Eh
Potential Energy -4370.31225875 Eh
Kinetic Energy 2141.68980796 Eh
Virial Ratio 2.04059068
MP2 Energy -2232.23789648 Eh
Dispersion correction -0.088683337 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.62369 -45.64945 2.97424
y -119.25698 117.16191 -2.09506
z -27.65394 27.07735 -0.57660
μ [Debye] 9.36259

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2228.62245079 Eh
CPCM Dielectric -0.01583453 Eh
Nuclear Repulsion 6596.23964962 Eh
MP2 Energy -2232.23789648 Eh
Dispersion correction -0.088683337 Eh

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