GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-04-ts-c1-c2 3q-adjohnphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/745
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H50BO4PPd
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 2.021531
Pd1 P28 2.292733
Pd1 C9 2.202863
Pd1 O4 2.133154
O2 H3 0.979183
O4 H6 0.979118
O4 B7 1.518119
O5 H26 0.973492
O5 B7 1.428481
B7 C9 1.841393
B7 O8 1.420816
O8 H27 0.971489
C9 C10 1.399276
C9 C11 1.444683
C10 H21 1.098882
C10 C14 1.421893
C11 H19 1.102776
C11 C12 1.383381
C12 H20 1.101903
C12 C13 1.430536
C13 C18 1.423042
C13 C14 1.443227
C14 C15 1.426486
C15 H24 1.101484
C15 C16 1.388325
C16 H25 1.100677
C16 C17 1.421403
C17 H22 1.100733
C17 C18 1.389789
C18 H23 1.101425
P28 C29 1.878869
P28 C50 1.915839
P28 C75 1.904262
C29 C30 1.425695
C29 C48 1.420222
C30 C42 1.417814
C30 C31 1.499364
C31 C32 1.412287
C31 C40 1.409844
C32 H39 1.100787
C32 C33 1.402541
C33 H34 1.100648
C33 C35 1.404081
C35 H36 1.100450
C35 C37 1.402985
C37 H38 1.100623
C37 C40 1.404094
C40 H41 1.097941
C42 H43 1.100549
C42 C44 1.398551
C44 C45 1.400041
C44 H47 1.100618
C45 H46 1.099954
C45 C48 1.398166
C48 H49 1.102848
C50 C72 1.549354
C50 C69 1.545873
C50 C51 1.552357
C51 C54 1.542354
C51 H52 1.108946
C51 H53 1.106778
C54 C56 1.539261
C54 H55 1.110821
C54 C66 1.538705
C56 C58 1.538927
C56 H65 1.111560
C56 H57 1.111537
C58 H59 1.111560
C58 C69 1.545228
C58 C60 1.540056
C60 H64 1.111506
C60 H63 1.112013
C60 C61 1.539758
C61 C72 1.541818
C61 H62 1.111097
C61 C66 1.538583
C66 H68 1.111735
C66 H67 1.109909
C69 H71 1.107261
C69 H70 1.109918
C72 H74 1.108194
C72 H73 1.108103
C75 C94 1.544409
C75 C76 1.544477
C75 C97 1.557313
C76 H77 1.104690
C76 H78 1.108304
C76 C79 1.545406
C79 C81 1.539770
C79 H80 1.111028
C79 C91 1.539200
C81 C83 1.539379
C81 H82 1.109294
C81 H90 1.111671
C83 C94 1.540754
C83 H84 1.111200
C83 C85 1.538478
C85 C86 1.539360
C85 H88 1.110757
C85 H89 1.111598
C86 C91 1.539582
C86 H87 1.111050
C86 C97 1.541744
C91 H93 1.111364
C91 H92 1.111715
C94 H95 1.103180
C94 H96 1.102909
C97 H98 1.107007
C97 H99 1.112131

Solvation input

CPCM Dielectric -0.01538572Eh

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 -2419.07633456 Eh
Nuclear Repulsion 7894.05845098 Eh
Electronic Energy -10313.13478554 Eh
One Electron Energy -19087.74858481 Eh
Two Electron Energy 8774.61379927 Eh
Potential Energy -4750.23418279 Eh
Kinetic Energy 2331.15784823 Eh
Virial Ratio 2.03771451
MP2 Energy -2423.06372518 Eh
Dispersion correction -0.105781496 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 107.04228 -105.29363 1.74865
y 148.64261 -146.09772 2.54488
z 31.41440 -31.71095 -0.29655
μ [Debye] 7.88455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.07633456 Eh
CPCM Dielectric -0.01538572 Eh
Nuclear Repulsion 7894.05845098 Eh
MP2 Energy -2423.06372518 Eh
Dispersion correction -0.105781496 Eh

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