GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-81-t6ob-1h2o/3x-tbubrettphos-81-t6ob-1h2o-orcasp 3x-tbubrettphos-81-t6ob-1h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3416
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C31H56BO8PPd
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 2.025693
Pd1 O4 2.116805
Pd1 O2 2.082141
Pd1 P16 2.281367
O2 H15 0.984692
O2 B3 1.593684
B3 O8 1.398217
B3 O5 1.428664
B3 O4 1.574938
O4 H11 0.981840
O5 H12 0.972595
O6 H7 0.979335
O8 H10 0.991347
H9 O13 1.003945
O13 H14 0.974425
P16 C17 1.926185
P16 C70 1.940084
P16 C30 1.889092
C17 C18 1.541868
C17 C26 1.537225
C17 C22 1.538683
C18 H20 1.104067
C18 H19 1.110844
C18 H21 1.106531
C22 H23 1.110937
C22 H25 1.108642
C22 H24 1.104415
C26 H27 1.103070
C26 H29 1.111110
C26 H28 1.106379
C30 C31 1.427081
C30 C83 1.429549
C31 C91 1.428360
C31 C32 1.505904
C32 C59 1.432042
C32 C33 1.419726
C33 C44 1.411806
C33 C34 1.525629
C34 C39 1.534808
C34 C35 1.542166
C34 H43 1.109045
C35 H37 1.109659
C35 H36 1.104520
C35 H38 1.110129
C39 H40 1.108951
C39 H41 1.109978
C39 H42 1.105716
C44 H45 1.099653
C44 C46 1.402817
C46 C47 1.523275
C46 C57 1.410235
C47 C53 1.540067
C47 H52 1.111927
C47 C48 1.532303
C48 H50 1.109424
C48 H51 1.108271
C48 H49 1.110162
C53 H55 1.110250
C53 H54 1.109424
C53 H56 1.108278
C57 H58 1.100459
C57 C59 1.405298
C59 C60 1.531200
C60 C61 1.541984
C60 C66 1.537745
C60 H65 1.108384
C61 H64 1.110085
C61 H63 1.104664
C61 H62 1.109348
C66 H67 1.109434
C66 H68 1.107054
C66 H69 1.108532
C70 C79 1.537830
C70 C75 1.537238
C70 C71 1.545063
C71 H74 1.103816
C71 H73 1.111078
C71 H72 1.106171
C75 H78 1.110702
C75 H76 1.105455
C75 H77 1.107053
C79 H82 1.106392
C79 H81 1.110545
C79 H80 1.099662
C83 C89 1.401711
C83 O84 1.362078
O84 C85 1.413689
C85 H87 1.112741
C85 H86 1.112250
C85 H88 1.106320
C89 C90 1.398170
C89 H98 1.097046
C90 C91 1.399709
C90 H97 1.097320
C91 O92 1.367836
O92 C93 1.414267
C93 H95 1.105614
C93 H94 1.113088
C93 H96 1.113551

Solvation input

CPCM Dielectric -0.01790794Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
B 1.9200
H 1.2000
P 2.1200
C 1.8500

Total SCF energy

Value Units
Total Energy -2304.93463788 Eh
Nuclear Repulsion 6969.87172345 Eh
Electronic Energy -9274.80636134 Eh
One Electron Energy -17099.82545570 Eh
Two Electron Energy 7825.01909437 Eh
Potential Energy -4522.74934246 Eh
Kinetic Energy 2217.81470458 Eh
Virial Ratio 2.03928188
MP2 Energy -2308.667842 Eh
Dispersion correction -0.091883168 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -41.83015 38.93654 -2.89361
y -107.01360 103.42933 -3.58427
z -45.97852 45.55947 -0.41905
μ [Debye] 11.75718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.93463788 Eh
CPCM Dielectric -0.01790794 Eh
Nuclear Repulsion 6969.87172345 Eh
MP2 Energy -2308.667842 Eh
Dispersion correction -0.091883168 Eh

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