GENERAL INFO

Title: /3r-xphos/3r-xphos-17-ts-t2-t3/3r-xphos-17-ts-t2-t3-orcasp 3r-xphos-17-ts-t2-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3958
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 C12 2.012053
Pd1 O2 1.996764
Pd1 P31 2.392136
O2 H3 0.977027
O4 H6 0.977257
O4 H5 0.992421
O7 B9 1.378433
O7 H8 0.983403
B9 O10 1.385341
B9 O11 1.369093
O10 H29 0.973655
O11 H30 0.987708
C12 C13 1.398926
C12 C14 1.430605
C13 H24 1.103699
C13 C17 1.430009
C14 H22 1.102056
C14 C15 1.388122
C15 H23 1.102466
C15 C16 1.427159
C16 C17 1.442727
C16 C21 1.425461
C17 C18 1.426145
C18 H27 1.101462
C18 C19 1.387526
C19 C20 1.421552
C19 H28 1.100803
C20 H25 1.100633
C20 C21 1.387727
C21 H26 1.101590
P31 C66 1.864007
P31 C32 1.885621
P31 C49 1.884980
C32 C46 1.545010
C32 H45 1.114634
C32 C33 1.543913
C33 H43 1.106974
C33 H44 1.111028
C33 C34 1.534045
C34 H36 1.114779
C34 C37 1.532553
C34 H35 1.110349
C37 H38 1.110553
C37 C40 1.531798
C37 H39 1.112935
C40 H42 1.110748
C40 H41 1.113837
C40 C46 1.535090
C46 H48 1.107254
C46 H47 1.114498
C49 C63 1.538624
C49 C50 1.536811
C49 H62 1.112638
C50 H61 1.113456
C50 C51 1.537900
C50 H60 1.108869
C51 C54 1.533830
C51 H52 1.110477
C51 H53 1.111555
C54 H55 1.110409
C54 H56 1.113828
C54 C57 1.533046
C57 C63 1.534755
C57 H59 1.109732
C57 H58 1.112497
C63 H65 1.104683
C63 H64 1.111336
C66 C75 1.425451
C66 C67 1.415678
C67 H74 1.097879
C67 C68 1.399783
C68 C70 1.399998
C68 H69 1.100431
C70 H71 1.100449
C70 C72 1.398968
C72 H73 1.099738
C72 C75 1.415134
C75 C76 1.505701
C76 C77 1.425335
C76 C103 1.426375
C77 C78 1.526101
C77 C88 1.408533
C78 C79 1.541661
C78 H83 1.110091
C78 C84 1.535757
C79 H80 1.110426
C79 H81 1.109525
C79 H82 1.105003
C84 H85 1.110331
C84 H87 1.108844
C84 H86 1.106669
C88 H89 1.099524
C88 C90 1.402758
C90 C91 1.408004
C90 C93 1.522490
C91 H92 1.099892
C91 C103 1.410482
C93 C99 1.538568
C93 C95 1.537865
C93 H94 1.112006
C95 H96 1.109372
C95 H97 1.108359
C95 H98 1.109821
C99 H102 1.107918
C99 H100 1.109206
C99 H101 1.109458
C103 C104 1.529674
C104 C110 1.535598
C104 C106 1.541843
C104 H105 1.110136
C106 H107 1.109758
C106 H108 1.105721
C106 H109 1.109585
C110 H111 1.106037
C110 H112 1.108809
C110 H113 1.108990

Solvation input

CPCM Dielectric -0.01713322Eh

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 -2539.26032442 Eh
Nuclear Repulsion 8450.04638847 Eh
Electronic Energy -10989.30671288 Eh
One Electron Energy -20361.97661973 Eh
Two Electron Energy 9372.66990684 Eh
Potential Energy -4990.14210576 Eh
Kinetic Energy 2450.88178134 Eh
Virial Ratio 2.03605990
MP2 Energy -2543.49610347 Eh
Dispersion correction -0.105638635 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.69781 -25.51408 1.18373
y -58.15387 58.63628 0.48240
z 102.15304 -101.16519 0.98785
μ [Debye] 4.10622

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.26032442 Eh
CPCM Dielectric -0.01713322 Eh
Nuclear Repulsion 8450.04638847 Eh
MP2 Energy -2543.49610347 Eh
Dispersion correction -0.105638635 Eh

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