GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-02-ts-rxt-c1 3p-me4tbuxphos-02-ts-rxt-c1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/793
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 P28 2.295588
Pd1 O2 2.120613
Pd1 O7 2.014574
O2 H4 0.977599
O2 B5 1.577929
O3 B5 1.436434
O3 H27 0.971328
B5 O6 1.463172
B5 C9 1.643292
O6 H26 0.974502
O7 H8 0.980248
C9 C11 1.439308
C9 C10 1.399120
C10 C14 1.424641
C10 H21 1.101311
C11 C12 1.384874
C11 H19 1.101610
C12 H20 1.102044
C12 C13 1.428147
C13 C18 1.424300
C13 C14 1.443804
C14 C15 1.426568
C15 C16 1.387722
C15 H24 1.101549
C16 H25 1.100729
C16 C17 1.421349
C17 H22 1.100799
C17 C18 1.388698
C18 H23 1.101659
P28 C42 1.966799
P28 C29 1.949354
P28 C55 1.897336
C29 C38 1.543706
C29 C34 1.536598
C29 C30 1.533866
C30 H32 1.100445
C30 H31 1.101528
C30 H33 1.110834
C34 H35 1.107414
C34 H36 1.110553
C34 H37 1.098605
C38 H40 1.105433
C38 H41 1.109235
C38 H39 1.104132
C42 C43 1.538410
C42 C47 1.540878
C42 C51 1.539741
C43 H44 1.108521
C43 H45 1.111186
C43 H46 1.104633
C47 H50 1.106687
C47 H49 1.101731
C47 H48 1.110463
C51 H53 1.110621
C51 H54 1.102787
C51 H52 1.103890
C55 C56 1.424291
C55 C110 1.432361
C56 C57 1.499304
C56 C95 1.426415
C57 C84 1.425608
C57 C58 1.424421
C58 C74 1.530088
C58 C59 1.404925
C59 H60 1.099795
C59 C61 1.405487
C61 C72 1.403808
C61 C62 1.521776
C62 C68 1.538946
C62 H67 1.112062
C62 C63 1.537059
C63 H65 1.109340
C63 H64 1.108340
C63 H66 1.109869
C68 H70 1.108520
C68 H71 1.109582
C68 H69 1.110049
C72 C84 1.408907
C72 H73 1.100217
C74 C79 1.537418
C74 H83 1.110600
C74 C75 1.540187
C75 H76 1.103967
C75 H77 1.109521
C75 H78 1.109535
C79 H80 1.108642
C79 H82 1.107766
C79 H81 1.109342
C84 C85 1.534275
C85 C86 1.538807
C85 H90 1.113480
C85 C91 1.542154
C86 H87 1.108673
C86 H88 1.110058
C86 H89 1.107704
C91 H94 1.109112
C91 H92 1.103577
C91 H93 1.109982
C95 C100 1.414987
C95 C96 1.515935
C96 H99 1.109395
C96 H98 1.109209
C96 H97 1.101945
C100 C101 1.411762
C100 C106 1.510141
C101 C102 1.512287
C101 C110 1.421988
C102 H103 1.102843
C102 H104 1.108101
C102 H105 1.111303
C106 H107 1.111815
C106 H108 1.103111
C106 H109 1.108138
C110 C111 1.510880
C111 H113 1.103663
C111 H114 1.108761
C111 H112 1.109597

Solvation input

CPCM Dielectric -0.01871122Eh

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 -2465.27063096 Eh
Nuclear Repulsion 8202.11359306 Eh
Electronic Energy -10667.38422402 Eh
One Electron Energy -19762.95309191 Eh
Two Electron Energy 9095.56886789 Eh
Potential Energy -4842.29625975 Eh
Kinetic Energy 2377.02562879 Eh
Virial Ratio 2.03712413
MP2 Energy -2469.4371622 Eh
Dispersion correction -0.110586064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -187.80791 185.43192 -2.37599
y -95.54487 94.20642 -1.33845
z -77.15042 75.68000 -1.47042
μ [Debye] 7.87503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.27063096 Eh
CPCM Dielectric -0.01871122 Eh
Nuclear Repulsion 8202.11359306 Eh
MP2 Energy -2469.4371622 Eh
Dispersion correction -0.110586064 Eh

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