GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-79-t5ob-2h2o/3x-tbubrettphos-79-t5ob-2h2o-orcasp 3x-tbubrettphos-79-t5ob-2h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3420
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 O2 2.094850
Pd1 O4 2.178026
Pd1 O6 2.043002
Pd1 P16 2.263727
O2 B3 1.345089
B3 O5 1.386287
B3 O4 1.427119
O4 H11 1.010949
O5 H12 0.975245
O6 H7 0.982340
O8 H10 0.972464
O8 H9 1.055426
O13 H15 0.985822
O13 H14 0.977516
P16 C17 1.939619
P16 C70 1.929827
P16 C30 1.886224
C17 C18 1.544845
C17 C22 1.537245
C17 C26 1.537551
C18 H19 1.111016
C18 H21 1.106076
C18 H20 1.101941
C22 H24 1.105777
C22 H23 1.111019
C22 H25 1.106765
C26 H27 1.110638
C26 H28 1.106337
C26 H29 1.099941
C30 C83 1.429690
C30 C31 1.426552
C31 C91 1.428653
C31 C32 1.505001
C32 C33 1.427317
C32 C59 1.422554
C33 C44 1.408811
C33 C34 1.529901
C34 C39 1.537622
C34 C35 1.541384
C34 H43 1.108401
C35 H37 1.109587
C35 H36 1.105089
C35 H38 1.110195
C39 H41 1.107473
C39 H40 1.109819
C39 H42 1.108808
C44 H45 1.101565
C44 C46 1.405813
C46 C47 1.521327
C46 C57 1.402611
C47 H52 1.112742
C47 C48 1.535445
C47 C53 1.540392
C48 H50 1.109496
C48 H51 1.108462
C48 H49 1.109079
C53 H56 1.108093
C53 H54 1.109796
C53 H55 1.108844
C57 H58 1.099437
C57 C59 1.407340
C59 C60 1.526079
C60 H65 1.108806
C60 C61 1.542478
C60 C66 1.535391
C61 H62 1.109782
C61 H63 1.104523
C61 H64 1.110204
C66 H67 1.106439
C66 H68 1.109206
C66 H69 1.110009
C70 C79 1.537433
C70 C71 1.541718
C70 C75 1.538817
C71 H73 1.105868
C71 H72 1.110867
C71 H74 1.106522
C75 H78 1.110837
C75 H76 1.102941
C75 H77 1.108536
C79 H82 1.102719
C79 H80 1.106225
C79 H81 1.111132
C83 O84 1.363068
C83 C89 1.401267
O84 C85 1.413310
C85 H86 1.112333
C85 H88 1.112804
C85 H87 1.106349
C89 H98 1.097056
C89 C90 1.398433
C90 H97 1.097340
C90 C91 1.399568
C91 O92 1.367662
O92 C93 1.413901
C93 H94 1.113617
C93 H95 1.105594
C93 H96 1.113211

Solvation input

CPCM Dielectric -0.01629935Eh

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 -2304.92862309 Eh
Nuclear Repulsion 6914.36568555 Eh
Electronic Energy -9219.29430864 Eh
One Electron Energy -16989.50298445 Eh
Two Electron Energy 7770.20867580 Eh
Potential Energy -4522.78819203 Eh
Kinetic Energy 2217.85956894 Eh
Virial Ratio 2.03925815
MP2 Energy -2308.66056296 Eh
Dispersion correction -0.090484546 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -59.25977 56.36503 -2.89473
y -100.01841 97.29651 -2.72190
z 13.99627 -13.69509 0.30117
μ [Debye] 10.12865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.92862309 Eh
CPCM Dielectric -0.01629935 Eh
Nuclear Repulsion 6914.36568555 Eh
MP2 Energy -2308.66056296 Eh
Dispersion correction -0.090484546 Eh

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