GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-31-xb 3o-tbubrettphos-31-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/811
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H57O3PPd
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 C4 2.030030
Pd1 O2 2.015530
Pd1 C32 2.266514
Pd1 P21 2.417695
O2 H3 0.977347
C4 C6 1.427494
C4 C5 1.391851
C5 C9 1.428070
C5 H16 1.101484
C6 C7 1.389439
C6 H14 1.099458
C7 H15 1.102528
C7 C8 1.424790
C8 C9 1.443609
C8 C13 1.425643
C9 C10 1.427084
C10 C11 1.387435
C10 H19 1.101833
C11 H20 1.100951
C11 C12 1.422077
C12 C13 1.387604
C12 H17 1.100742
C13 H18 1.101818
P21 C70 1.923149
P21 C83 1.934587
P21 C22 1.854819
C22 C31 1.415210
C22 C23 1.424239
C23 O24 1.364825
C23 C25 1.402121
O24 C96 1.413332
C25 H26 1.097546
C25 C27 1.402947
C27 H30 1.097762
C27 C28 1.400894
C28 O29 1.366593
C28 C31 1.427574
O29 C97 1.412862
C31 C32 1.516082
C32 C59 1.450909
C32 C33 1.453521
C33 C44 1.394230
C33 C34 1.526359
C34 C40 1.539768
C34 H39 1.108830
C34 C35 1.537839
C35 H38 1.109371
C35 H36 1.109214
C35 H37 1.105727
C40 H43 1.104950
C40 H41 1.109500
C40 H42 1.109620
C44 C46 1.414219
C44 H45 1.099009
C46 C47 1.524180
C46 C57 1.392283
C47 H52 1.113111
C47 C48 1.531321
C47 C53 1.540951
C48 H50 1.110463
C48 H51 1.108272
C48 H49 1.107343
C53 H54 1.110389
C53 H55 1.109462
C53 H56 1.108204
C57 H58 1.101146
C57 C59 1.421188
C59 C60 1.527063
C60 C62 1.534310
C60 C66 1.540103
C60 H61 1.106261
C62 H63 1.108806
C62 H65 1.109293
C62 H64 1.109636
C66 H68 1.109697
C66 H67 1.106626
C66 H69 1.109514
C70 C79 1.540965
C70 C75 1.535004
C70 C71 1.536201
C71 H73 1.107708
C71 H72 1.110689
C71 H74 1.106978
C75 H76 1.111805
C75 H78 1.103386
C75 H77 1.106674
C79 H81 1.111408
C79 H82 1.106652
C79 H80 1.111258
C83 C92 1.537629
C83 C84 1.542452
C83 C88 1.537553
C84 H87 1.105029
C84 H86 1.106041
C84 H85 1.111134
C88 H90 1.105115
C88 H89 1.111422
C88 H91 1.102932
C92 H94 1.104627
C92 H93 1.110792
C92 H95 1.106056
C96 H98 1.106110
C96 H100 1.112873
C96 H99 1.113082
C97 H101 1.105557
C97 H103 1.113528
C97 H102 1.113727

Solvation input

CPCM Dielectric -0.01840861Eh

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 -2285.15455646 Eh
Nuclear Repulsion 7318.05286053 Eh
Electronic Energy -9603.20741699 Eh
One Electron Energy -17753.66483211 Eh
Two Electron Energy 8150.45741512 Eh
Potential Energy -4482.61105487 Eh
Kinetic Energy 2197.45649841 Eh
Virial Ratio 2.03990889
MP2 Energy -2288.99901659 Eh
Dispersion correction -0.101053778 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.44807 8.04909 -2.39897
y 84.62050 -81.16189 3.45860
z -24.98204 23.12847 -1.85357
μ [Debye] 11.69027

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2285.15455646 Eh
CPCM Dielectric -0.01840861 Eh
Nuclear Repulsion 7318.05286053 Eh
MP2 Energy -2288.99901659 Eh
Dispersion correction -0.101053778 Eh

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