GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-17-ts-t2-t3 3p-me4tbuxphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/778
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 2.026195
Pd1 C12 1.997087
Pd1 P31 2.454358
O2 H3 0.977887
O4 H6 0.983120
O4 H5 0.978213
O7 B9 1.397375
O7 H8 0.977809
B9 O10 1.372499
B9 O11 1.360892
O10 H29 0.973438
O11 H30 0.982029
C12 C14 1.433258
C12 C13 1.396412
C13 H24 1.105487
C13 C17 1.430446
C14 C15 1.391067
C14 H22 1.102244
C15 H23 1.102531
C15 C16 1.426265
C16 C21 1.425195
C16 C17 1.443016
C17 C18 1.426039
C18 H27 1.101515
C18 C19 1.387389
C19 H28 1.100779
C19 C20 1.421410
C20 C21 1.387397
C20 H25 1.100496
C21 H26 1.101493
P31 C58 1.900193
P31 C32 1.956351
P31 C45 1.945334
C32 C33 1.537780
C32 C37 1.534985
C32 C41 1.539838
C33 H34 1.110221
C33 H35 1.107098
C33 H36 1.104846
C37 H38 1.111706
C37 H40 1.103416
C37 H39 1.106007
C41 H42 1.107584
C41 H43 1.105824
C41 H44 1.111196
C45 C46 1.547092
C45 C50 1.537214
C45 C54 1.529645
C46 H47 1.110702
C46 H49 1.112205
C46 H48 1.102811
C50 H51 1.111284
C50 H52 1.100362
C50 H53 1.110174
C54 H55 1.102474
C54 H57 1.106774
C54 H56 1.111506
C58 C59 1.434599
C58 C79 1.435885
C59 C60 1.513764
C59 C64 1.422618
C60 H63 1.107971
C60 H61 1.106954
C60 H62 1.109138
C64 C65 1.513629
C64 C69 1.410552
C65 H67 1.112206
C65 H66 1.106128
C65 H68 1.105557
C69 C70 1.509292
C69 C74 1.418061
C70 H72 1.104070
C70 H71 1.112480
C70 H73 1.107681
C74 C79 1.423682
C74 C75 1.510821
C75 H76 1.109459
C75 H78 1.109965
C75 H77 1.102555
C79 C80 1.505303
C80 C81 1.434350
C80 C107 1.426501
C81 C82 1.533475
C81 C92 1.405278
C82 C88 1.534084
C82 H87 1.109043
C82 C83 1.540654
C83 H85 1.109097
C83 H84 1.110412
C83 H86 1.105759
C88 H89 1.107178
C88 H90 1.107694
C88 H91 1.110722
C92 H93 1.099109
C92 C94 1.405482
C94 C95 1.399645
C94 C97 1.521205
C95 H96 1.102173
C95 C107 1.409581
C97 H102 1.112332
C97 C98 1.537043
C97 C103 1.539127
C98 H100 1.108365
C98 H101 1.109712
C98 H99 1.109412
C103 H106 1.108523
C103 H104 1.109909
C103 H105 1.109688
C107 C108 1.532606
C108 H113 1.108844
C108 C109 1.543602
C108 C114 1.540554
C109 H112 1.104238
C109 H111 1.109545
C109 H110 1.109532
C114 H116 1.103919
C114 H117 1.109219
C114 H115 1.109517

Solvation input

CPCM Dielectric -0.01745384Eh

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 -2541.53654147 Eh
Nuclear Repulsion 8311.67630356 Eh
Electronic Energy -10853.21284502 Eh
One Electron Energy -20087.28219689 Eh
Two Electron Energy 9234.06935187 Eh
Potential Energy -4994.64537106 Eh
Kinetic Energy 2453.10882960 Eh
Virial Ratio 2.03604720
MP2 Energy -2545.82021655 Eh
Dispersion correction -0.108585281 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 132.40193 -131.15270 1.24923
y 146.79153 -147.48543 -0.69389
z -64.06860 63.09522 -0.97338
μ [Debye] 4.39483

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.53654147 Eh
CPCM Dielectric -0.01745384 Eh
Nuclear Repulsion 8311.67630356 Eh
MP2 Energy -2545.82021655 Eh
Dispersion correction -0.108585281 Eh

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