GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-32-ts-xb-t3 3o-tbubrettphos-32-ts-xb-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/810
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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 C7 2.029570
Pd1 O2 2.022157
Pd1 P24 2.429655
O2 H3 0.978001
O4 H6 0.982425
O4 H5 0.978788
C7 C9 1.436281
C7 C8 1.392027
C8 C12 1.428462
C8 H19 1.097393
C9 C10 1.390042
C9 H17 1.102786
C10 H18 1.102134
C10 C11 1.424652
C11 C16 1.425476
C11 C12 1.442100
C12 C13 1.427010
C13 H22 1.101786
C13 C14 1.387284
C14 C15 1.421912
C14 H23 1.100806
C15 H20 1.100606
C15 C16 1.387426
C16 H21 1.101586
P24 C73 1.931393
P24 C86 1.927474
P24 C25 1.864712
C25 C71 1.426194
C25 C26 1.419349
C26 C65 1.427419
C26 C27 1.509192
C27 C54 1.432874
C27 C28 1.437590
C28 C39 1.403524
C28 C29 1.531012
C29 H34 1.107760
C29 C35 1.542012
C29 C30 1.539615
C30 H32 1.110120
C30 H33 1.105643
C30 H31 1.108817
C35 H38 1.109332
C35 H37 1.103580
C35 H36 1.110058
C39 H40 1.101841
C39 C41 1.412059
C41 C52 1.397795
C41 C42 1.522764
C42 H47 1.114057
C42 C48 1.531295
C42 C43 1.543175
C43 H44 1.108556
C43 H46 1.107934
C43 H45 1.109102
C48 H50 1.108812
C48 H49 1.108224
C48 H51 1.108703
C52 C54 1.417804
C52 H53 1.097468
C54 C55 1.530336
C55 C61 1.542411
C55 C57 1.534570
C55 H56 1.107814
C57 H59 1.110583
C57 H58 1.108537
C57 H60 1.108826
C61 H63 1.110223
C61 H62 1.104242
C61 H64 1.109469
C65 C67 1.400775
C65 O66 1.368882
O66 C99 1.413901
C67 C68 1.401283
C67 H70 1.097516
C68 C71 1.402328
C68 H69 1.097534
C71 O72 1.362717
O72 C100 1.413056
C73 C82 1.535106
C73 C74 1.542346
C73 C78 1.539033
C74 H77 1.108369
C74 H75 1.111431
C74 H76 1.106388
C78 H81 1.109278
C78 H80 1.105207
C78 H79 1.111081
C82 H84 1.103888
C82 H83 1.111680
C82 H85 1.107063
C86 C87 1.536772
C86 C91 1.544007
C86 C95 1.535765
C87 H88 1.111015
C87 H90 1.105739
C87 H89 1.107506
C91 H94 1.106322
C91 H92 1.111371
C91 H93 1.107767
C95 H96 1.111459
C95 H97 1.102216
C95 H98 1.105864
C99 H103 1.113733
C99 H102 1.113177
C99 H101 1.105598
C100 H105 1.112678
C100 H104 1.106216
C100 H106 1.112984

Solvation input

CPCM Dielectric -0.01762652Eh

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 -2361.38713438 Eh
Nuclear Repulsion 7628.45389982 Eh
Electronic Energy -9989.84103420 Eh
One Electron Energy -18479.00235110 Eh
Two Electron Energy 8489.16131690 Eh
Potential Energy -4635.01400263 Eh
Kinetic Energy 2273.62686825 Eh
Virial Ratio 2.03859924
MP2 Energy -2365.3458424 Eh
Dispersion correction -0.104070280 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.59846 -35.91048 2.68798
y 87.03229 -84.28668 2.74561
z -1.93474 1.69484 -0.23990
μ [Debye] 9.78549

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.38713438 Eh
CPCM Dielectric -0.01762652 Eh
Nuclear Repulsion 7628.45389982 Eh
MP2 Energy -2365.3458424 Eh
Dispersion correction -0.104070280 Eh

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