GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-60-t3rh 3o-tbubrettphos-60-t3rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/807
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 1.989227
Pd1 O4 2.031650
Pd1 P28 2.271345
O2 H3 0.980651
O4 B23 1.352273
H5 C6 1.107679
C6 C7 1.388190
C6 C8 1.423274
C7 H18 1.099488
C7 C11 1.426012
C8 C9 1.383642
C8 H16 1.099251
C9 H17 1.101386
C9 C10 1.429432
C10 C15 1.424791
C10 C11 1.443138
C11 C12 1.425412
C12 C13 1.388258
C12 H21 1.101180
C13 C14 1.421073
C13 H22 1.100483
C14 H19 1.100641
C14 C15 1.388538
C15 H20 1.101202
B23 O26 1.387600
B23 O24 1.408863
O24 H25 0.979163
O26 H27 0.973283
P28 C29 1.935372
P28 C98 1.946678
P28 C42 1.881855
C29 C38 1.538466
C29 C34 1.539128
C29 C30 1.538923
C30 H33 1.105355
C30 H31 1.108151
C30 H32 1.110718
C34 H35 1.109960
C34 H36 1.101760
C34 H37 1.106576
C38 H39 1.106218
C38 H40 1.103008
C38 H41 1.110872
C42 C59 1.426400
C42 C43 1.430733
C43 O44 1.363661
C43 C49 1.400713
O44 C45 1.413712
C45 H48 1.112133
C45 H47 1.112723
C45 H46 1.106404
C49 H50 1.096934
C49 C51 1.397794
C51 H58 1.097322
C51 C52 1.399371
C52 C59 1.430548
C52 O53 1.365977
O53 C54 1.413532
C54 H55 1.113708
C54 H56 1.113243
C54 H57 1.105562
C59 C60 1.504751
C60 C61 1.422468
C60 C87 1.428585
C61 C72 1.406785
C61 C62 1.526889
C62 C68 1.542433
C62 C63 1.535648
C62 H67 1.108538
C63 H65 1.106977
C63 H66 1.109404
C63 H64 1.110659
C68 H71 1.110267
C68 H69 1.104588
C68 H70 1.109726
C72 H73 1.101385
C72 C74 1.403797
C74 C85 1.404372
C74 C75 1.521388
C75 C80 1.531148
C75 H84 1.109479
C75 C76 1.541191
C76 H78 1.109805
C76 H79 1.108204
C76 H77 1.110277
C80 H81 1.108472
C80 H83 1.110223
C80 H82 1.107868
C85 H86 1.098838
C85 C87 1.407935
C87 C88 1.531163
C88 H89 1.107592
C88 C94 1.541590
C88 C90 1.537386
C90 H92 1.109077
C90 H93 1.107272
C90 H91 1.109761
C94 H96 1.105268
C94 H97 1.110154
C94 H95 1.109652
C98 C107 1.537932
C98 C99 1.544675
C98 C103 1.537882
C99 H102 1.105432
C99 H101 1.108792
C99 H100 1.110967
C103 H104 1.099186
C103 H106 1.105955
C103 H105 1.110535
C107 H110 1.111006
C107 H108 1.106704
C107 H109 1.106015

Solvation input

CPCM Dielectric -0.02011319Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2537.07632141 Eh
Nuclear Repulsion 8438.85064456 Eh
Electronic Energy -10975.92696597 Eh
One Electron Energy -20339.99262514 Eh
Two Electron Energy 9364.06565917 Eh
Potential Energy -4985.81631613 Eh
Kinetic Energy 2448.73999472 Eh
Virial Ratio 2.03607420
MP2 Energy -2541.28015162 Eh
Dispersion correction -0.107585425 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.93936 -22.00048 2.93888
y 121.32156 -119.08568 2.23588
z 14.27266 -14.53187 -0.25921
μ [Debye] 9.40924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.07632141 Eh
CPCM Dielectric -0.02011319 Eh
Nuclear Repulsion 8438.85064456 Eh
MP2 Energy -2541.28015162 Eh
Dispersion correction -0.107585425 Eh

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