GENERAL INFO

Title: /2g-pcy3/2g-pcy3-72-ts-c2-naphboh2-hc1 2g-pcy3-72-ts-c2-naphboh2-hc1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1785
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C38H53B2O6PPd
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 O7 2.196801
Pd1 C9 1.975290
Pd1 P50 2.244185
O2 H3 1.006035
O2 B4 1.385528
B4 O5 1.372968
B4 O6 1.382873
O5 H27 0.980234
O6 H26 0.974773
O7 B28 1.539779
O7 H8 0.976912
C9 C11 1.429425
C9 C10 1.390862
C10 H21 1.099834
C10 C14 1.428457
C11 H19 1.102279
C11 C12 1.388608
C12 H20 1.101901
C12 C13 1.425617
C13 C18 1.425366
C13 C14 1.442790
C14 C15 1.426966
C15 C16 1.387395
C15 H24 1.101750
C16 C17 1.421658
C16 H25 1.100749
C17 C18 1.387581
C17 H22 1.100531
C18 H23 1.101525
B28 C31 1.622378
B28 O48 1.447976
B28 O29 1.504462
O29 H30 0.973173
C31 C46 1.433281
C31 C32 1.397355
C32 C33 1.425757
C32 H45 1.102186
C33 C42 1.442956
C33 C34 1.426460
C34 C35 1.386935
C34 H41 1.101854
C35 H36 1.100760
C35 C37 1.421913
C37 C39 1.387210
C37 H38 1.100714
C39 C42 1.425765
C39 H40 1.101506
C42 C43 1.426382
C43 C46 1.386680
C43 H44 1.101928
C46 H47 1.101964
O48 H49 0.970593
P50 C51 1.866489
P50 C68 1.862541
P50 C85 1.871073
C51 H67 1.113512
C51 C52 1.541365
C51 C64 1.538307
C52 C53 1.534823
C52 H63 1.111755
C52 H62 1.110180
C53 H61 1.113737
C53 H54 1.109745
C53 C55 1.534526
C55 C58 1.534175
C55 H57 1.109879
C55 H56 1.113504
C58 H59 1.110103
C58 H60 1.113089
C58 C64 1.537301
C64 H65 1.111512
C64 H66 1.109473
C68 C69 1.539045
C68 C82 1.539988
C68 H81 1.111981
C69 H71 1.112461
C69 C72 1.534499
C69 H70 1.108281
C72 H73 1.109993
C72 C75 1.534026
C72 H74 1.112694
C75 H77 1.109999
C75 H76 1.113786
C75 C78 1.534282
C78 H79 1.113093
C78 H80 1.110218
C78 C82 1.538085
C82 H84 1.108553
C82 H83 1.110567
C85 C99 1.541729
C85 H86 1.115089
C85 C87 1.540783
C87 H98 1.109489
C87 C89 1.534632
C87 H88 1.108232
C89 H91 1.114410
C89 C92 1.532228
C89 H90 1.110331
C92 H96 1.111425
C92 H97 1.109992
C92 C93 1.532480
C93 H95 1.114360
C93 C99 1.535261
C93 H94 1.109699
C99 H101 1.110045
C99 H100 1.110350

Solvation input

CPCM Dielectric -0.01935190Eh

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 -2443.99694434 Eh
Nuclear Repulsion 7408.18942502 Eh
Electronic Energy -9852.18636936 Eh
One Electron Energy -18154.41653797 Eh
Two Electron Energy 8302.23016862 Eh
Potential Energy -4800.26816033 Eh
Kinetic Energy 2356.27121599 Eh
Virial Ratio 2.03723074
MP2 Energy -2447.96904998 Eh
Dispersion correction -0.093916664 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.50632 25.89442 -1.61190
y -85.02799 82.45356 -2.57442
z -53.57463 54.91373 1.33910
μ [Debye] 8.43750

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2443.99694434 Eh
CPCM Dielectric -0.0193519 Eh
Nuclear Repulsion 7408.18942502 Eh
MP2 Energy -2447.96904998 Eh
Dispersion correction -0.093916664 Eh

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