GENERAL INFO

Title: /3i-xphos/3i-xphos-12-ts-rxt-t1 3i-xphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1123
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H60BO4PPd
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 P28 2.218775
Pd1 O2 1.972267
Pd1 O4 2.070222
O2 H3 0.977974
O4 H6 0.982017
O4 B7 1.583612
O5 H26 0.973378
O5 B7 1.432655
B7 C9 1.623617
B7 O8 1.483420
O8 H27 0.972760
C9 C10 1.392622
C9 C11 1.429361
C10 H21 1.102421
C10 C14 1.426649
C11 H19 1.113227
C11 C12 1.386341
C12 H20 1.101964
C12 C13 1.426482
C13 C14 1.444988
C13 C18 1.425897
C14 C15 1.426501
C15 H24 1.101459
C15 C16 1.387596
C16 H25 1.100854
C16 C17 1.422055
C17 C18 1.387565
C17 H22 1.100781
C18 H23 1.101767
P28 C29 1.872033
P28 C46 1.869570
P28 C63 1.850061
C29 H42 1.111120
C29 C43 1.536936
C29 C30 1.539293
C30 H41 1.111458
C30 H40 1.108708
C30 C31 1.534535
C31 C34 1.533909
C31 H33 1.113333
C31 H32 1.110093
C34 H35 1.110270
C34 H36 1.113586
C34 C37 1.533776
C37 H39 1.110339
C37 C43 1.538912
C37 H38 1.112466
C43 H45 1.108461
C43 H44 1.113470
C46 C60 1.542411
C46 C47 1.543565
C46 H59 1.116010
C47 H57 1.105632
C47 C48 1.535461
C47 H58 1.110078
C48 H50 1.114359
C48 H49 1.109940
C48 C51 1.532436
C51 H53 1.112246
C51 C54 1.532928
C51 H52 1.110312
C54 H55 1.114393
C54 H56 1.110271
C54 C60 1.534619
C60 H62 1.107849
C60 H61 1.109525
C63 C64 1.416109
C63 C72 1.420565
C64 C65 1.399401
C64 H71 1.098683
C65 H66 1.100242
C65 C67 1.401612
C67 C69 1.399304
C67 H68 1.100380
C69 C72 1.414840
C69 H70 1.100240
C72 C73 1.499980
C73 C74 1.419013
C73 C100 1.426225
C74 C85 1.411665
C74 C75 1.527765
C75 H80 1.110542
C75 C76 1.539786
C75 C81 1.538952
C76 H78 1.107217
C76 H77 1.109556
C76 H79 1.109679
C81 H83 1.108387
C81 H82 1.109039
C81 H84 1.109033
C85 H86 1.098247
C85 C87 1.403339
C87 C90 1.521461
C87 C88 1.408664
C88 C100 1.403180
C88 H89 1.099673
C90 C96 1.540945
C90 C92 1.530169
C90 H91 1.110399
C92 H93 1.110585
C92 H94 1.107881
C92 H95 1.107740
C96 H99 1.109093
C96 H98 1.110310
C96 H97 1.108248
C100 C101 1.527758
C101 C107 1.535848
C101 C103 1.540707
C101 H102 1.112261
C103 H106 1.106325
C103 H105 1.109669
C103 H104 1.109504
C107 H108 1.109196
C107 H110 1.109158
C107 H109 1.107993

Solvation input

CPCM Dielectric -0.01879032Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2462.99558744 Eh
Nuclear Repulsion 8167.61619934 Eh
Electronic Energy -10630.61178677 Eh
One Electron Energy -19691.13257678 Eh
Two Electron Energy 9060.52079001 Eh
Potential Energy -4837.78279567 Eh
Kinetic Energy 2374.78720824 Eh
Virial Ratio 2.03714370
MP2 Energy -2467.11208749 Eh
Dispersion correction -0.106532339 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.43700 -14.81735 -2.38035
y 105.42854 -103.60071 1.82783
z 26.02795 -23.91398 2.11397
μ [Debye] 9.33083

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2462.99558744 Eh
CPCM Dielectric -0.01879032 Eh
Nuclear Repulsion 8167.61619934 Eh
MP2 Energy -2467.11208749 Eh
Dispersion correction -0.106532339 Eh

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