GENERAL INFO

Title: /3q-ruphos/3q-ruphos-08-c3-boh3/3q-ruphos-08-c3-boh3-orcasp 3q-ruphos-08-c3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4030
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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 2.188968
Pd1 O9 2.179855
Pd1 C17 1.976294
Pd1 P31 2.255385
O2 H3 0.973210
O2 B4 1.492412
B4 O7 1.500867
B4 O6 1.500412
B4 O5 1.447151
O5 H29 0.972979
O6 H30 0.972754
O7 H8 0.986174
O9 H11 1.011774
O9 H10 1.005564
H12 C14 1.097102
H13 C15 1.102751
C14 C17 1.425074
C14 C15 1.388340
C15 C18 1.424881
H16 C19 1.101849
C17 C20 1.394129
C18 C19 1.425531
C18 C21 1.443655
C19 C22 1.387365
C20 H24 1.102281
C20 C21 1.427593
C21 C25 1.427110
C22 H23 1.100701
C22 C26 1.422027
C25 C26 1.387116
C25 H27 1.101637
C26 H28 1.100921
P31 C49 1.884539
P31 C32 1.887674
P31 C66 1.852456
C32 C33 1.546481
C32 C46 1.543596
C32 H45 1.115721
C33 H43 1.105887
C33 C34 1.533540
C33 H44 1.113368
C34 H35 1.110255
C34 C37 1.531356
C34 H36 1.114104
C37 H38 1.110459
C37 H39 1.113162
C37 C40 1.532239
C40 H41 1.114431
C40 C46 1.534925
C40 H42 1.110778
C46 H47 1.110428
C46 H48 1.106712
C49 C63 1.538113
C49 H62 1.110957
C49 C50 1.539335
C50 C51 1.534914
C50 H60 1.105650
C50 H61 1.112844
C51 H53 1.112625
C51 H52 1.109890
C51 C54 1.531468
C54 H56 1.113733
C54 H55 1.110418
C54 C57 1.532249
C57 H59 1.110613
C57 C63 1.537149
C57 H58 1.113272
C63 H65 1.106794
C63 H64 1.113395
C66 C67 1.414889
C66 C75 1.417710
C67 C68 1.398855
C67 H74 1.099158
C68 H69 1.100411
C68 C70 1.403396
C70 C72 1.398236
C70 H71 1.100616
C72 C75 1.413237
C72 H73 1.100309
C75 C76 1.492639
C76 C95 1.416302
C76 C77 1.415284
C77 O78 1.366961
C77 C89 1.409026
O78 C79 1.447745
C79 C80 1.525155
C79 H88 1.112974
C79 C84 1.526716
C80 H83 1.108463
C80 H82 1.108066
C80 H81 1.107168
C84 H86 1.108334
C84 H87 1.108636
C84 H85 1.106948
C89 C91 1.401150
C89 H90 1.097700
C91 C92 1.400560
C91 H94 1.100211
C92 H93 1.096444
C92 C95 1.407020
C95 O96 1.370022
O96 C97 1.457997
C97 C103 1.521385
C97 C98 1.525453
C97 H102 1.111178
C98 H101 1.109193
C98 H99 1.108083
C98 H100 1.107391
C103 H105 1.109297
C103 H106 1.109440
C103 H104 1.108099

Solvation input

CPCM Dielectric -0.01882494Eh

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 -2571.90002130 Eh
Nuclear Repulsion 8354.09480701 Eh
Electronic Energy -10925.99482831 Eh
One Electron Energy -20221.97419571 Eh
Two Electron Energy 9295.97936741 Eh
Potential Energy -5055.49232358 Eh
Kinetic Energy 2483.59230228 Eh
Virial Ratio 2.03555645
MP2 Energy -2576.10166434 Eh
Dispersion correction -0.101205516 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.93211 -62.08821 0.84390
y -86.18521 83.87792 -2.30729
z 1.17047 -1.79223 -0.62176
μ [Debye] 6.44151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2571.9000213 Eh
CPCM Dielectric -0.01882494 Eh
Nuclear Repulsion 8354.09480701 Eh
MP2 Energy -2576.10166434 Eh
Dispersion correction -0.101205516 Eh

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