GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-05-c2 3p-me4tbuxphos-05-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/790
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 O2 2.145507
Pd1 C9 1.990589
Pd1 P28 2.310885
Pd1 O7 2.274394
O2 B4 1.554956
O2 H3 0.977600
B4 O5 1.437647
B4 O6 1.450255
B4 O7 1.507009
O5 H27 0.972034
O6 H26 0.972354
O7 H8 0.981380
C9 C10 1.389568
C9 C11 1.436259
C10 C14 1.427934
C10 H21 1.097149
C11 C12 1.388304
C11 H19 1.100592
C12 H20 1.102125
C12 C13 1.425106
C13 C18 1.425115
C13 C14 1.441433
C14 C15 1.426626
C15 H24 1.101821
C15 C16 1.387364
C16 H25 1.100849
C16 C17 1.421684
C17 H22 1.100622
C17 C18 1.387702
C18 H23 1.101610
P28 C29 1.970229
P28 C42 1.936055
P28 C55 1.908232
C29 C34 1.543440
C29 C38 1.545673
C29 C30 1.537360
C30 H31 1.106892
C30 H32 1.110954
C30 H33 1.107183
C34 H37 1.103337
C34 H35 1.110279
C34 H36 1.106034
C38 H40 1.107563
C38 H39 1.111519
C38 H41 1.106804
C42 C47 1.539402
C42 C51 1.537098
C42 C43 1.538595
C43 H44 1.101584
C43 H46 1.107888
C43 H45 1.110566
C47 H50 1.102316
C47 H49 1.106698
C47 H48 1.110420
C51 H52 1.110729
C51 H53 1.104732
C51 H54 1.103792
C55 C110 1.426245
C55 C56 1.436052
C56 C95 1.425026
C56 C57 1.507700
C57 C84 1.428496
C57 C58 1.429900
C58 C59 1.409894
C58 C74 1.531448
C59 H73 1.100754
C59 C60 1.402154
C60 C71 1.404324
C60 C61 1.520198
C61 C62 1.539065
C61 C67 1.536715
C61 H66 1.111958
C62 H65 1.110203
C62 H63 1.109642
C62 H64 1.108910
C67 H70 1.109622
C67 H68 1.110139
C67 H69 1.107807
C71 C84 1.405822
C71 H72 1.097238
C74 C75 1.540275
C74 C79 1.538434
C74 H83 1.106710
C75 H77 1.110063
C75 H78 1.105663
C75 H76 1.109685
C79 H80 1.109561
C79 H81 1.109034
C79 H82 1.107127
C84 C85 1.533096
C85 C86 1.539137
C85 C91 1.535039
C85 H90 1.110980
C86 H89 1.109365
C86 H88 1.104510
C86 H87 1.109486
C91 H92 1.108033
C91 H93 1.107396
C91 H94 1.109466
C95 C96 1.514756
C95 C100 1.419326
C96 H98 1.108681
C96 H97 1.101588
C96 H99 1.110121
C100 C101 1.509121
C100 C105 1.410463
C101 H102 1.104093
C101 H103 1.112188
C101 H104 1.107159
C105 C106 1.511147
C105 C110 1.421071
C106 H107 1.102818
C106 H109 1.110463
C106 H108 1.110155
C110 C111 1.502279
C111 H114 1.111901
C111 H112 1.092112
C111 H113 1.106638

Solvation input

CPCM Dielectric -0.01719251Eh

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 -2465.32717890 Eh
Nuclear Repulsion 8390.42509718 Eh
Electronic Energy -10855.75227608 Eh
One Electron Energy -20140.48536117 Eh
Two Electron Energy 9284.73308509 Eh
Potential Energy -4842.35572244 Eh
Kinetic Energy 2377.02854354 Eh
Virial Ratio 2.03714664
MP2 Energy -2469.50076441 Eh
Dispersion correction -0.112578828 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 91.67806 -90.14006 1.53800
y 47.33995 -44.55147 2.78848
z -61.42525 60.81331 -0.61194
μ [Debye] 8.24245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.3271789 Eh
CPCM Dielectric -0.01719251 Eh
Nuclear Repulsion 8390.42509718 Eh
MP2 Energy -2469.50076441 Eh
Dispersion correction -0.112578828 Eh

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