GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-20-ts-t3-t4/3z-adjohnphos-20-ts-t3-t4-orcasp 3z-adjohnphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3246
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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 P24 2.336012
Pd1 O4 2.129900
Pd1 C7 2.206735
Pd1 H5 1.933083
Pd1 O2 2.002399
O2 H3 0.977750
O4 H6 0.982537
O4 H5 1.308602
H5 C7 1.360650
C7 C9 1.435633
C7 C8 1.398410
C8 H19 1.100498
C8 C12 1.424660
C9 H17 1.101969
C9 C10 1.384976
C10 H18 1.101873
C10 C11 1.428247
C11 C12 1.444260
C11 C16 1.424928
C12 C13 1.426720
C13 C14 1.386617
C13 H22 1.101588
C14 H23 1.100579
C14 C15 1.421819
C15 H20 1.100741
C15 C16 1.387896
C16 H21 1.101379
P24 C46 1.906217
P24 C25 1.861975
P24 C71 1.926335
C25 C44 1.415974
C25 C26 1.426443
C26 C27 1.489586
C26 C38 1.417124
C27 C28 1.412058
C27 C36 1.415027
C28 C30 1.404029
C28 H29 1.096108
C30 H31 1.100176
C30 C32 1.403153
C32 C34 1.404163
C32 H33 1.100618
C34 H35 1.100470
C34 C36 1.404501
C36 H37 1.101058
C38 C40 1.397401
C38 H39 1.100272
C40 C42 1.401067
C40 H41 1.100492
C42 C44 1.399265
C42 H43 1.100359
C44 H45 1.095744
C46 C68 1.552802
C46 C65 1.547260
C46 C47 1.550907
C47 C50 1.541247
C47 H48 1.109854
C47 H49 1.109921
C50 C62 1.540060
C50 H51 1.111027
C50 C52 1.539195
C52 H53 1.112022
C52 H61 1.111626
C52 C54 1.539733
C54 H55 1.111376
C54 C65 1.546986
C54 C56 1.539069
C56 H59 1.111671
C56 C57 1.538267
C56 H60 1.111633
C57 C68 1.541663
C57 C62 1.540328
C57 H58 1.111024
C62 H64 1.111712
C62 H63 1.109619
C65 H67 1.108751
C65 H66 1.107685
C68 H70 1.112394
C68 H69 1.108396
C71 C72 1.547371
C71 C93 1.552071
C71 C90 1.555277
C72 H73 1.108763
C72 H74 1.108085
C72 C75 1.546618
C75 C87 1.539950
C75 H76 1.111223
C75 C77 1.538742
C77 H86 1.111447
C77 H78 1.111549
C77 C79 1.538731
C79 C90 1.540290
C79 H80 1.111106
C79 C81 1.539000
C81 H84 1.110583
C81 C82 1.539359
C81 H85 1.111591
C82 H83 1.110873
C82 C87 1.539655
C82 C93 1.541964
C87 H88 1.111759
C87 H89 1.111493
C90 H92 1.111071
C90 H91 1.108412
C93 H94 1.109131
C93 H95 1.110452

Solvation input

CPCM Dielectric -0.01496515Eh

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
P 2.1200

Total SCF energy

Value Units
Total Energy -2243.41795692 Eh
Nuclear Repulsion 6843.05334708 Eh
Electronic Energy -9086.47130400 Eh
One Electron Energy -16746.48231759 Eh
Two Electron Energy 7660.01101359 Eh
Potential Energy -4399.33810333 Eh
Kinetic Energy 2155.92014641 Eh
Virial Ratio 2.04058490
MP2 Energy -2247.1453152 Eh
Dispersion correction -0.096028441 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 92.09971 -91.03195 1.06776
y 22.33064 -22.80818 -0.47753
z -13.41658 14.03876 0.62218
μ [Debye] 3.36753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.41795692 Eh
CPCM Dielectric -0.01496515 Eh
Nuclear Repulsion 6843.05334708 Eh
MP2 Energy -2247.1453152 Eh
Dispersion correction -0.096028441 Eh

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