GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-60-t3rh 3p-me4tbuxphos-60-t3rh-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/760
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 1.992315
Pd1 O4 2.043896
Pd1 P28 2.277859
O2 H3 0.979523
O4 B23 1.343795
H5 C6 1.109025
C6 C7 1.390822
C6 C8 1.426344
C7 C11 1.427379
C7 H18 1.099040
C8 C9 1.382356
C8 H16 1.099070
C9 C10 1.430575
C9 H17 1.101463
C10 C11 1.442192
C10 C15 1.424306
C11 C12 1.424893
C12 C13 1.388735
C12 H21 1.101224
C13 H22 1.100482
C13 C14 1.420567
C14 H19 1.100615
C14 C15 1.388994
C15 H20 1.101116
B23 O24 1.396337
B23 O26 1.402299
O24 H25 0.973603
O26 H27 0.974110
P28 C29 1.935984
P28 C102 1.974706
P28 C42 1.906105
C29 C38 1.536857
C29 C30 1.540156
C29 C34 1.541997
C30 H31 1.108230
C30 H32 1.111159
C30 H33 1.104337
C34 H35 1.109794
C34 H36 1.102597
C34 H37 1.106263
C38 H39 1.105626
C38 H40 1.104412
C38 H41 1.110959
C42 C97 1.426791
C42 C43 1.438615
C43 C44 1.507217
C43 C82 1.424142
C44 C71 1.430255
C44 C45 1.425891
C45 C56 1.407613
C45 C46 1.530405
C46 C47 1.536795
C46 C51 1.543151
C46 H55 1.108757
C47 H48 1.110083
C47 H49 1.105645
C47 H50 1.110667
C51 H54 1.109963
C51 H53 1.109535
C51 H52 1.103396
C56 H57 1.101663
C56 C58 1.403248
C58 C69 1.404317
C58 C59 1.520888
C59 C60 1.531433
C59 H68 1.109766
C59 C64 1.540965
C60 H63 1.108433
C60 H62 1.110191
C60 H61 1.108039
C64 H67 1.110299
C64 H66 1.108332
C64 H65 1.109845
C69 H70 1.098282
C69 C71 1.408495
C71 C72 1.532220
C72 H73 1.107098
C72 C74 1.540521
C72 C78 1.536808
C74 H77 1.105324
C74 H75 1.110166
C74 H76 1.109687
C78 H80 1.107312
C78 H81 1.109933
C78 H79 1.108971
C82 C87 1.418537
C82 C83 1.512796
C83 H86 1.109258
C83 H84 1.101824
C83 H85 1.109673
C87 C88 1.509664
C87 C92 1.408471
C88 H91 1.106987
C88 H90 1.112222
C88 H89 1.104119
C92 C93 1.511274
C92 C97 1.421436
C93 H94 1.110732
C93 H96 1.109752
C93 H95 1.102759
C97 C98 1.501994
C98 H100 1.111529
C98 H101 1.106717
C98 H99 1.091605
C102 C111 1.538514
C102 C107 1.548771
C102 C103 1.544202
C103 H106 1.110230
C103 H105 1.103830
C103 H104 1.105072
C107 H109 1.111498
C107 H110 1.106890
C107 H108 1.103886
C111 H113 1.106951
C111 H114 1.110994
C111 H112 1.105708

Solvation input

CPCM Dielectric -0.01582001Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.31751756 Eh
Nuclear Repulsion 8408.38259847 Eh
Electronic Energy -10873.70011603 Eh
One Electron Energy -20177.24009550 Eh
Two Electron Energy 9303.53997947 Eh
Potential Energy -4842.36271269 Eh
Kinetic Energy 2377.04519513 Eh
Virial Ratio 2.03713532
MP2 Energy -2469.4823314 Eh
Dispersion correction -0.112358311 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.51368 -60.58835 1.92533
y 117.94327 -116.85489 1.08838
z 26.39287 -26.04308 0.34979
μ [Debye] 5.69148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.31751756 Eh
CPCM Dielectric -0.01582001 Eh
Nuclear Repulsion 8408.38259847 Eh
MP2 Energy -2469.4823314 Eh
Dispersion correction -0.112358311 Eh

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