GENERAL INFO

Title: /2g-pcy3/2g-pcy3-73-hc1-boh3 2g-pcy3-73-hc1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1784
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 O38 2.194094
Pd1 O19 2.204239
Pd1 P50 2.235024
Pd1 C2 1.971589
C2 C4 1.431532
C2 C3 1.392508
C3 C7 1.428685
C3 H14 1.101452
C4 C5 1.388234
C4 H12 1.102301
C5 H13 1.101967
C5 C6 1.426524
C6 C7 1.443007
C6 C11 1.425365
C7 C8 1.426493
C8 H17 1.101897
C8 C9 1.387494
C9 C10 1.421473
C9 H18 1.100826
C10 H15 1.100559
C10 C11 1.387724
C11 H16 1.101540
O19 H42 0.989194
O19 B20 1.518913
B20 O38 1.541908
B20 O40 1.456367
B20 C21 1.617594
C21 C36 1.430157
C21 C22 1.394392
C22 H35 1.104535
C22 C23 1.425225
C23 C24 1.426351
C23 C32 1.442326
C24 C25 1.387429
C24 H31 1.102011
C25 H30 1.100726
C25 C26 1.422184
C26 C28 1.387506
C26 H27 1.100623
C28 H29 1.101484
C28 C32 1.425752
C32 C33 1.426100
C33 C36 1.386702
C33 H34 1.101814
C36 H37 1.104273
O38 H39 0.974917
O40 H41 0.971561
B43 O48 1.369451
B43 O44 1.381708
B43 O46 1.391069
O44 H45 0.973020
O46 H47 1.001478
O48 H49 0.987803
P50 C85 1.863530
P50 C51 1.863329
P50 C68 1.869652
C51 C52 1.539222
C51 H64 1.113066
C51 C65 1.539456
C52 H63 1.111263
C52 H62 1.108829
C52 C53 1.538151
C53 H54 1.110287
C53 H55 1.113187
C53 C56 1.534275
C56 C59 1.533922
C56 H57 1.110068
C56 H58 1.113711
C59 H60 1.112856
C59 C65 1.533910
C59 H61 1.109885
C65 H67 1.107887
C65 H66 1.112023
C68 C82 1.540349
C68 C70 1.541755
C68 H69 1.114287
C70 C71 1.534736
C70 H81 1.112206
C70 H80 1.110148
C71 H72 1.113919
C71 H73 1.109962
C71 C74 1.532199
C74 H75 1.109945
C74 H79 1.110268
C74 C76 1.532319
C76 H77 1.114163
C76 C82 1.535660
C76 H78 1.110014
C82 H84 1.110723
C82 H83 1.109313
C85 C86 1.537943
C85 H98 1.114581
C85 C99 1.540872
C86 C89 1.537614
C86 H87 1.110077
C86 H88 1.111890
C89 H90 1.110289
C89 C92 1.534922
C89 H91 1.113258
C92 H94 1.110162
C92 H93 1.113566
C92 C95 1.534088
C95 H97 1.108609
C95 C99 1.533012
C95 H96 1.113747
C99 H100 1.109700
C99 H101 1.109301

Solvation input

CPCM Dielectric -0.01895813Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
C 1.8500
H 1.2000
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2444.01771021 Eh
Nuclear Repulsion 7466.35598992 Eh
Electronic Energy -9910.37370013 Eh
One Electron Energy -18270.30292987 Eh
Two Electron Energy 8359.92922974 Eh
Potential Energy -4800.18804111 Eh
Kinetic Energy 2356.17033090 Eh
Virial Ratio 2.03728397
MP2 Energy -2447.99170879 Eh
Dispersion correction -0.094578942 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.23924 -10.28342 -0.04418
y -38.46841 37.92782 -0.54059
z 98.50504 -95.55526 2.94977
μ [Debye] 7.62343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2444.01771021 Eh
CPCM Dielectric -0.01895813 Eh
Nuclear Repulsion 7466.35598992 Eh
MP2 Energy -2447.99170879 Eh
Dispersion correction -0.094578942 Eh

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