GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-15-t2/3z-adjohnphos-15-t2-orcasp 3z-adjohnphos-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3256
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 1.992551
Pd1 C9 2.012397
Pd1 O4 2.203742
Pd1 P28 2.486873
O2 H3 0.977862
O4 H6 0.985268
O4 B7 1.395714
O5 H27 0.985938
O5 B7 1.361142
B7 O8 1.370926
O8 H26 0.973678
C9 C11 1.431527
C9 C10 1.397957
C10 C14 1.430624
C10 H21 1.102969
C11 C12 1.386581
C11 H19 1.100250
C12 C13 1.426752
C12 H20 1.102578
C13 C18 1.424982
C13 C14 1.442187
C14 C15 1.425812
C15 C16 1.387708
C15 H24 1.101558
C16 H25 1.100844
C16 C17 1.421154
C17 H22 1.100688
C17 C18 1.387871
C18 H23 1.101670
P28 C50 1.929013
P28 C29 1.867461
P28 C75 1.911939
C29 C30 1.427035
C29 C48 1.416005
C30 C42 1.417499
C30 C31 1.489622
C31 C32 1.413328
C31 C40 1.418574
C32 H39 1.096594
C32 C33 1.404480
C33 C35 1.403066
C33 H34 1.099804
C35 C37 1.404342
C35 H36 1.100247
C37 C40 1.405683
C37 H38 1.100380
C40 H41 1.101411
C42 C44 1.397227
C42 H43 1.100271
C44 H45 1.100477
C44 C46 1.401100
C46 H47 1.100452
C46 C48 1.399471
C48 H49 1.095346
C50 C51 1.547245
C50 C69 1.551059
C50 C72 1.555022
C51 C54 1.546330
C51 H53 1.108353
C51 H52 1.107992
C54 H55 1.111170
C54 C66 1.538857
C54 C56 1.540285
C56 H65 1.111339
C56 C58 1.539855
C56 H57 1.111728
C58 C69 1.541853
C58 H59 1.111096
C58 C60 1.539799
C60 C61 1.538949
C60 H63 1.110420
C60 H64 1.111491
C61 H62 1.110788
C61 C72 1.540147
C61 C66 1.538514
C66 H67 1.111477
C66 H68 1.111458
C69 H71 1.107850
C69 H70 1.109088
C72 H74 1.111838
C72 H73 1.108126
C75 C76 1.551463
C75 C94 1.553310
C75 C97 1.546256
C76 C79 1.541830
C76 H78 1.109766
C76 H77 1.109542
C79 C91 1.538959
C79 C81 1.539953
C79 H80 1.111083
C81 H90 1.111736
C81 C83 1.540275
C81 H82 1.109589
C83 H84 1.111123
C83 C85 1.538466
C83 C94 1.541633
C85 H89 1.111670
C85 C86 1.539074
C85 H88 1.111736
C86 C91 1.539454
C86 H87 1.111442
C86 C97 1.546910
C91 H93 1.111694
C91 H92 1.112077
C94 H96 1.112675
C94 H95 1.109384
C97 H99 1.108683
C97 H98 1.108413

Solvation input

CPCM Dielectric -0.01601891Eh

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 -2419.12643169 Eh
Nuclear Repulsion 7619.73407346 Eh
Electronic Energy -10038.86050516 Eh
One Electron Energy -18539.68019538 Eh
Two Electron Energy 8500.81969022 Eh
Potential Energy -4750.30419007 Eh
Kinetic Energy 2331.17775837 Eh
Virial Ratio 2.03772714
MP2 Energy -2423.09996232 Eh
Dispersion correction -0.101185473 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 93.87325 -92.24447 1.62878
y -36.29842 35.64445 -0.65397
z 21.99671 -23.88561 -1.88890
μ [Debye] 6.55396

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2419.12643169 Eh
CPCM Dielectric -0.01601891 Eh
Nuclear Repulsion 7619.73407346 Eh
MP2 Energy -2423.09996232 Eh
Dispersion correction -0.101185473 Eh

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