GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-68-ts-t3ob-2h2o-t4ob 3o-tbubrettphos-68-ts-t3ob-2h2o-t4ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/799
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 2.092996
Pd1 O4 2.157257
Pd1 O6 2.003860
Pd1 P16 2.275254
O2 B3 1.441792
B3 O4 1.528783
B3 O8 1.601906
B3 O5 1.417248
O4 H11 0.980080
O5 H12 0.976055
O6 H7 0.979153
O8 H10 0.977638
O8 H9 1.119534
O13 H14 0.976158
O13 H15 1.106820
P16 C17 1.927734
P16 C70 1.941151
P16 C30 1.885491
C17 C18 1.541629
C17 C26 1.537960
C17 C22 1.539012
C18 H21 1.107686
C18 H20 1.107825
C18 H19 1.111020
C22 H23 1.111098
C22 H25 1.108545
C22 H24 1.104416
C26 H28 1.111205
C26 H27 1.106176
C26 H29 1.102878
C30 C31 1.427313
C30 C83 1.429649
C31 C91 1.431038
C31 C32 1.509458
C32 C59 1.427398
C32 C33 1.424113
C33 C34 1.526330
C33 C44 1.408052
C34 C35 1.542513
C34 C39 1.535699
C34 H43 1.108012
C35 H36 1.110291
C35 H38 1.109734
C35 H37 1.104362
C39 H40 1.109485
C39 H41 1.110446
C39 H42 1.108738
C44 H45 1.101195
C44 C46 1.405563
C46 C57 1.405112
C46 C47 1.523089
C47 C48 1.538344
C47 H52 1.112362
C47 C53 1.538336
C48 H50 1.110797
C48 H49 1.109488
C48 H51 1.108290
C53 H56 1.108521
C53 H54 1.109444
C53 H55 1.109813
C57 C59 1.406505
C57 H58 1.103137
C59 C60 1.529029
C60 C66 1.536562
C60 C61 1.541745
C60 H65 1.108135
C61 H63 1.110193
C61 H62 1.104432
C61 H64 1.109605
C66 H68 1.109142
C66 H67 1.104991
C66 H69 1.110270
C70 C75 1.539015
C70 C71 1.545557
C70 C79 1.537135
C71 H73 1.110244
C71 H72 1.106841
C71 H74 1.102759
C75 H78 1.105732
C75 H76 1.106825
C75 H77 1.110122
C79 H81 1.106756
C79 H82 1.099240
C79 H80 1.110865
C83 C89 1.400688
C83 O84 1.363892
O84 C85 1.413308
C85 H87 1.106434
C85 H86 1.112803
C85 H88 1.112353
C89 C90 1.397936
C89 H98 1.097012
C90 H97 1.097308
C90 C91 1.399429
C91 O92 1.367245
O92 C93 1.413214
C93 H96 1.113789
C93 H95 1.105625
C93 H94 1.113313

Solvation input

CPCM Dielectric -0.01653233Eh

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 -2304.89006646 Eh
Nuclear Repulsion 6963.03328445 Eh
Electronic Energy -9267.92335090 Eh
One Electron Energy -17086.84674178 Eh
Two Electron Energy 7818.92339088 Eh
Potential Energy -4522.64889632 Eh
Kinetic Energy 2217.75882986 Eh
Virial Ratio 2.03928797
MP2 Energy -2308.62933241 Eh
Dispersion correction -0.091398751 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -59.96342 56.88117 -3.08225
y -100.32944 99.11132 -1.21812
z -59.75906 58.45781 -1.30125
μ [Debye] 9.05013

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2304.89006646 Eh
CPCM Dielectric -0.01653233 Eh
Nuclear Repulsion 6963.03328445 Eh
MP2 Energy -2308.62933241 Eh
Dispersion correction -0.091398751 Eh

Report data Creative Commons License
This HTML file Creative Commons License