GENERAL INFO

Title: /2k-pad3/2k-pad3-01-rxt 2k-pad3-01-rxt-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1572
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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 1.983225
Pd1 P28 2.284136
Pd1 O6 2.137861
Pd1 O2 2.180478
O2 B5 1.528071
O2 H4 0.976934
O3 B5 1.428629
O3 H27 0.970376
B5 O6 1.562954
B5 C9 1.614883
O6 H26 0.978503
O7 H8 0.979195
C9 C11 1.431805
C9 C10 1.394211
C10 C14 1.425694
C10 H21 1.102159
C11 H19 1.101932
C11 C12 1.386680
C12 H20 1.102205
C12 C13 1.426421
C13 C14 1.443523
C13 C18 1.426001
C14 C15 1.427128
C15 H24 1.101591
C15 C16 1.387344
C16 C17 1.421885
C16 H25 1.100707
C17 H22 1.100701
C17 C18 1.387800
C18 H23 1.101787
P28 C29 1.942837
P28 C54 1.942639
P28 C79 1.935327
C29 C43 1.551355
C29 C30 1.552954
C29 C38 1.556881
C30 C33 1.541232
C30 H31 1.105696
C30 H32 1.110867
C33 C44 1.540058
C33 H45 1.111042
C33 C34 1.536551
C34 H35 1.111068
C34 H37 1.111499
C34 C36 1.536562
C36 C41 1.538082
C36 C38 1.543128
C36 H42 1.111093
C38 H39 1.103321
C38 H40 1.101583
C41 H52 1.111463
C41 H53 1.111545
C41 C46 1.538344
C43 C46 1.546421
C43 H50 1.108392
C43 H49 1.105332
C44 H47 1.111115
C44 H48 1.111869
C44 C46 1.539802
C46 H51 1.111069
C54 C76 1.549602
C54 C73 1.555542
C54 C55 1.558057
C55 C58 1.542488
C55 H57 1.105698
C55 H56 1.108284
C58 H59 1.110943
C58 C70 1.539487
C58 C60 1.537362
C60 H62 1.109939
C60 C63 1.537520
C60 H61 1.111717
C63 C65 1.537928
C63 H64 1.110993
C63 C73 1.542942
C65 H68 1.111802
C65 C66 1.537978
C65 H69 1.111506
C66 H67 1.111263
C66 C76 1.545307
C66 C70 1.539809
C70 H72 1.111306
C70 H71 1.112057
C73 H74 1.107559
C73 H75 1.106488
C76 H78 1.109124
C76 H77 1.106665
C79 C98 1.551580
C79 C80 1.554164
C79 C101 1.551503
C80 H81 1.109139
C80 C83 1.541460
C80 H82 1.102884
C83 C85 1.536198
C83 H84 1.110949
C83 C95 1.539166
C85 H86 1.111293
C85 H87 1.108205
C85 C88 1.535017
C88 C98 1.543826
C88 H89 1.110650
C88 C90 1.539132
C90 H94 1.111193
C90 C91 1.539535
C90 H93 1.112036
C91 C95 1.539292
C91 C101 1.544952
C91 H92 1.111211
C95 H97 1.111235
C95 H96 1.111775
C98 H100 1.105936
C98 H99 1.110050
C101 H103 1.107211
C101 H102 1.106376

Solvation input

CPCM Dielectric -0.01350540Eh

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 -2346.68026966 Eh
Nuclear Repulsion 7586.27998258 Eh
Electronic Energy -9932.96025224 Eh
One Electron Energy -18375.40204751 Eh
Two Electron Energy 8442.44179527 Eh
Potential Energy -4605.72494121 Eh
Kinetic Energy 2259.04467156 Eh
Virial Ratio 2.03879321
MP2 Energy -2350.57652021 Eh
Dispersion correction -0.102643740 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.14479 -15.89108 1.25370
y -101.34890 100.57103 -0.77786
z 128.35309 -126.32893 2.02415
μ [Debye] 6.36671

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.68026966 Eh
CPCM Dielectric -0.0135054 Eh
Nuclear Repulsion 7586.27998258 Eh
MP2 Energy -2350.57652021 Eh
Dispersion correction -0.102643740 Eh

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