GENERAL INFO

Title: /3q-ruphos/3q-ruphos-02-ts-rxt-c1/3q-ruphos-02-ts-rxt-c1-orcasp 3q-ruphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4042
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 2.126397
Pd1 O7 2.000012
Pd1 P28 2.230057
O2 H4 0.977146
O2 B5 1.568934
O3 B5 1.436185
O3 H27 0.972116
B5 O6 1.467856
B5 C9 1.647616
O6 H26 0.975730
O7 H8 0.980911
C9 C11 1.436501
C9 C10 1.407067
C10 H21 1.102554
C10 C14 1.429976
C11 H19 1.100901
C11 C12 1.383734
C12 H20 1.102189
C12 C13 1.430066
C13 C14 1.441128
C13 C18 1.424532
C14 C15 1.424562
C15 H24 1.101467
C15 C16 1.388406
C16 H25 1.100701
C16 C17 1.420818
C17 H22 1.100739
C17 C18 1.389407
C18 H23 1.101808
P28 C63 1.855161
P28 C29 1.865532
P28 C46 1.875385
C29 C30 1.538752
C29 H42 1.113192
C29 C43 1.538304
C30 H40 1.109077
C30 C31 1.533563
C30 H41 1.110990
C31 H32 1.110057
C31 H33 1.113917
C31 C34 1.533202
C34 H36 1.112828
C34 H35 1.110408
C34 C37 1.534286
C37 C43 1.534163
C37 H38 1.114478
C37 H39 1.110387
C43 H44 1.111056
C43 H45 1.110008
C46 C60 1.538852
C46 H59 1.112935
C46 C47 1.537719
C47 H57 1.108965
C47 H58 1.111919
C47 C48 1.536015
C48 H49 1.110399
C48 C51 1.532214
C48 H50 1.113199
C51 H53 1.113709
C51 C54 1.532152
C51 H52 1.110365
C54 H56 1.110520
C54 C60 1.534648
C54 H55 1.110323
C60 H62 1.109311
C60 H61 1.110738
C63 C64 1.416111
C63 C72 1.421729
C64 H71 1.098584
C64 C65 1.399457
C65 C67 1.401596
C65 H66 1.100402
C67 C69 1.398271
C67 H68 1.100590
C69 H70 1.100219
C69 C72 1.413348
C72 C73 1.496690
C73 C92 1.415824
C73 C74 1.418183
C74 C86 1.413507
C74 O75 1.356379
O75 C76 1.445041
C76 C77 1.523388
C76 C81 1.528271
C76 H85 1.113756
C77 H80 1.107407
C77 H78 1.107765
C77 H79 1.108862
C81 H84 1.108562
C81 H83 1.107030
C81 H82 1.107659
C86 H87 1.096649
C86 C88 1.400815
C88 C89 1.400848
C88 H91 1.100802
C89 C92 1.408898
C89 H90 1.096650
C92 O93 1.368685
O93 C94 1.449238
C94 C95 1.525688
C94 C100 1.522598
C94 H99 1.112353
C95 H98 1.108707
C95 H97 1.107413
C95 H96 1.108175
C100 H101 1.108754
C100 H102 1.107408
C100 H103 1.107415

Solvation input

CPCM Dielectric -0.02014334Eh

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 -2495.57079637 Eh
Nuclear Repulsion 8054.49752322 Eh
Electronic Energy -10550.06831959 Eh
One Electron Energy -19516.90580240 Eh
Two Electron Energy 8966.83748281 Eh
Potential Energy -4903.07132715 Eh
Kinetic Energy 2407.50053078 Eh
Virial Ratio 2.03658162
MP2 Energy -2499.64903453 Eh
Dispersion correction -0.099773798 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.66180 -30.93632 1.72548
y 7.51592 -8.13177 -0.61585
z 113.14276 -110.75082 2.39194
μ [Debye] 7.65834

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.57079637 Eh
CPCM Dielectric -0.02014334 Eh
Nuclear Repulsion 8054.49752322 Eh
MP2 Energy -2499.64903453 Eh
Dispersion correction -0.099773798 Eh

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