GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-59-ts-t2-t3rh 3o-tbubrettphos-59-ts-t2-t3rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/809
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 C6 2.204632
Pd1 O2 1.994736
Pd1 O4 2.194590
Pd1 H5 1.884129
Pd1 P28 2.359028
O2 H3 0.979655
O4 B23 1.381708
O4 H5 1.279657
H5 C6 1.376729
C6 C8 1.433506
C6 C7 1.396646
C7 C11 1.425380
C7 H18 1.100064
C8 H16 1.100390
C8 C9 1.384361
C9 C10 1.428570
C9 H17 1.101693
C10 C15 1.424466
C10 C11 1.442242
C11 C12 1.425913
C12 C13 1.387557
C12 H21 1.101508
C13 H22 1.100544
C13 C14 1.421337
C14 H19 1.100729
C14 C15 1.388335
C15 H20 1.101330
B23 O26 1.375391
B23 O24 1.390008
O24 H25 0.980874
O26 H27 0.973800
P28 C98 1.942992
P28 C29 1.931973
P28 C42 1.883353
C29 C38 1.535933
C29 C34 1.540428
C29 C30 1.539327
C30 H32 1.110701
C30 H33 1.104661
C30 H31 1.108013
C34 H35 1.109513
C34 H36 1.103459
C34 H37 1.106339
C38 H39 1.106739
C38 H40 1.103477
C38 H41 1.111409
C42 C59 1.426260
C42 C43 1.430648
C43 C49 1.400869
C43 O44 1.363630
O44 C45 1.413046
C45 H48 1.112341
C45 H47 1.112871
C45 H46 1.106525
C49 H50 1.096970
C49 C51 1.398139
C51 H58 1.097370
C51 C52 1.399070
C52 C59 1.430795
C52 O53 1.367098
O53 C54 1.413141
C54 H56 1.113463
C54 H55 1.113723
C54 H57 1.105633
C59 C60 1.504902
C60 C87 1.427177
C60 C61 1.420263
C61 C72 1.407320
C61 C62 1.525925
C62 C63 1.536274
C62 C68 1.540967
C62 H67 1.108873
C63 H64 1.110545
C63 H65 1.105958
C63 H66 1.109263
C68 H70 1.104867
C68 H71 1.109789
C68 H69 1.110209
C72 C74 1.402480
C72 H73 1.101831
C74 C75 1.520947
C74 C85 1.405344
C75 H84 1.110679
C75 C76 1.540089
C75 C80 1.534413
C76 H78 1.109909
C76 H79 1.108546
C76 H77 1.110253
C80 H81 1.108729
C80 H82 1.107365
C80 H83 1.109972
C85 C87 1.406008
C85 H86 1.099736
C87 C88 1.528310
C88 C94 1.541905
C88 H89 1.107309
C88 C90 1.536212
C90 H91 1.109870
C90 H93 1.107170
C90 H92 1.109152
C94 H96 1.109717
C94 H97 1.105520
C94 H95 1.110228
C98 C103 1.537290
C98 C99 1.545919
C98 C107 1.538196
C99 H101 1.108170
C99 H100 1.111149
C99 H102 1.105984
C103 H104 1.099424
C103 H106 1.105905
C103 H105 1.110907
C107 H110 1.111143
C107 H109 1.106562
C107 H108 1.105814

Solvation input

CPCM Dielectric -0.01959951Eh

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 -2537.02739569 Eh
Nuclear Repulsion 8408.98663660 Eh
Electronic Energy -10946.01403229 Eh
One Electron Energy -20280.21188395 Eh
Two Electron Energy 9334.19785166 Eh
Potential Energy -4985.69681759 Eh
Kinetic Energy 2448.66942190 Eh
Virial Ratio 2.03608408
MP2 Energy -2541.2400714 Eh
Dispersion correction -0.106660418 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.49797 -34.68411 2.81386
y 113.43595 -111.90912 1.52683
z 7.33219 -7.48582 -0.15363
μ [Debye] 8.14670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.02739569 Eh
CPCM Dielectric -0.01959951 Eh
Nuclear Repulsion 8408.9866366 Eh
MP2 Energy -2541.2400714 Eh
Dispersion correction -0.106660418 Eh

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