GENERAL INFO

Title: /3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-orcasp 3e-pcy3-90-ts-hc1-hc2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4794
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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 C2 1.975235
Pd1 O38 2.198428
Pd1 P43 2.241268
C2 C4 1.428737
C2 C3 1.391417
C3 H14 1.100389
C3 C7 1.426939
C4 H12 1.101313
C4 C5 1.388916
C5 H13 1.102051
C5 C6 1.426192
C6 C11 1.425792
C6 C7 1.442534
C7 C8 1.426384
C8 H17 1.101200
C8 C9 1.387154
C9 H18 1.100910
C9 C10 1.422081
C10 C11 1.387648
C10 H15 1.100654
C11 H16 1.101669
O19 B20 1.475523
O19 H42 0.973956
B20 O38 1.593264
B20 O40 1.430715
B20 C21 1.638972
C21 C22 1.401746
C21 C36 1.437813
C22 H35 1.101263
C22 C23 1.427132
C23 C24 1.424066
C23 C32 1.441019
C24 C25 1.387834
C24 H31 1.100977
C25 H30 1.100270
C25 C26 1.420433
C26 C28 1.389325
C26 H27 1.100927
C28 H29 1.101890
C28 C32 1.424552
C32 C33 1.429388
C33 H34 1.102555
C33 C36 1.384723
C36 H37 1.102483
O38 H39 0.976766
O40 H41 0.970834
P43 C61 1.868270
P43 C44 1.872252
P43 C78 1.867460
C44 C45 1.540059
C44 H57 1.114008
C44 C58 1.541440
C45 C46 1.535628
C45 H55 1.109719
C45 H56 1.111199
C46 H47 1.110143
C46 H48 1.113942
C46 C49 1.532474
C49 H50 1.110103
C49 H51 1.112022
C49 C52 1.532476
C52 C58 1.534021
C52 H54 1.110231
C52 H53 1.113717
C58 H59 1.112624
C58 H60 1.109950
C61 H74 1.113998
C61 C75 1.540601
C61 C62 1.538210
C62 H72 1.109968
C62 H73 1.111581
C62 C63 1.537012
C63 C66 1.533880
C63 H64 1.110189
C63 H65 1.113285
C66 H67 1.109982
C66 H68 1.113539
C66 C69 1.534400
C69 H71 1.109988
C69 H70 1.113818
C69 C75 1.534742
C75 H76 1.109995
C75 H77 1.111176
C78 C79 1.539361
C78 C92 1.539487
C78 H91 1.112686
C79 H81 1.111149
C79 C82 1.538264
C79 H80 1.108749
C82 H83 1.110336
C82 C85 1.534061
C82 H84 1.113051
C85 H86 1.113844
C85 H90 1.110059
C85 C87 1.533827
C87 H88 1.112702
C87 C92 1.533937
C87 H89 1.110076
C92 H94 1.107881
C92 H93 1.112522

Solvation input

CPCM Dielectric -0.01770066Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2192.06438167 Eh
Nuclear Repulsion 6539.95829841 Eh
Electronic Energy -8732.02268008 Eh
One Electron Energy -16073.96705033 Eh
Two Electron Energy 7341.94437025 Eh
Potential Energy -4297.05816744 Eh
Kinetic Energy 2104.99378577 Eh
Virial Ratio 2.04136383
MP2 Energy -2195.67054708 Eh
Dispersion correction -0.091418511 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.44922 0.55021 1.99943
y -82.88204 80.49632 -2.38572
z 81.34939 -79.56533 1.78406
μ [Debye] 9.11944

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2192.06438167 Eh
CPCM Dielectric -0.01770066 Eh
Nuclear Repulsion 6539.95829841 Eh
MP2 Energy -2195.67054708 Eh
Dispersion correction -0.091418511 Eh

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