GENERAL INFO

Title: /2k-pad3/2k-pad3-13-t1 2k-pad3-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1560
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 O4 2.108252
Pd1 C10 2.388117
Pd1 C9 2.322793
Pd1 O2 1.980009
Pd1 P28 2.367021
O2 H3 0.978826
O4 B7 1.567345
O4 H6 0.976616
O5 H26 0.973643
O5 B7 1.442666
B7 C9 1.646286
B7 O8 1.453985
O8 H27 0.971927
C9 C11 1.441620
C9 C10 1.416910
C10 H21 1.103787
C10 C14 1.439688
C11 H19 1.100458
C11 C12 1.378739
C12 C13 1.436839
C12 H20 1.101982
C13 C18 1.423278
C13 C14 1.440186
C14 C15 1.420796
C15 H24 1.101211
C15 C16 1.390227
C16 H25 1.100488
C16 C17 1.418086
C17 C18 1.389906
C17 H22 1.100562
C18 H23 1.101254
P28 C79 1.935723
P28 C29 1.940788
P28 C54 1.940636
C29 C30 1.551964
C29 C48 1.551416
C29 C51 1.551935
C30 H46 1.103146
C30 H47 1.109603
C30 C31 1.541540
C31 H32 1.110841
C31 C43 1.536774
C31 C33 1.539007
C33 C36 1.538955
C33 H34 1.111153
C33 H35 1.111424
C36 C48 1.544024
C36 H37 1.110947
C36 C38 1.538703
C38 H39 1.111158
C38 C40 1.539376
C38 H42 1.111608
C40 C51 1.544317
C40 H41 1.110883
C40 C43 1.536557
C43 H44 1.111317
C43 H45 1.111156
C48 H49 1.106349
C48 H50 1.106802
C51 H53 1.104973
C51 H52 1.110491
C54 C73 1.558492
C54 C55 1.554089
C54 C76 1.549994
C55 H72 1.107493
C55 H56 1.106738
C55 C57 1.544272
C57 H58 1.111408
C57 C69 1.538294
C57 C59 1.538068
C59 H60 1.109620
C59 H61 1.111735
C59 C62 1.537147
C62 C73 1.541502
C62 H63 1.110744
C62 C64 1.538875
C64 C66 1.539422
C64 H68 1.111862
C64 H65 1.111404
C66 C69 1.538719
C66 C76 1.545536
C66 H67 1.111292
C69 H70 1.111397
C69 H71 1.112144
C73 H75 1.103885
C73 H74 1.110240
C76 H77 1.108061
C76 H78 1.106764
C79 C80 1.555037
C79 C101 1.558981
C79 C98 1.551368
C80 H82 1.107814
C80 H81 1.106488
C80 C83 1.541920
C83 C95 1.537163
C83 C85 1.538581
C83 H84 1.111106
C85 C87 1.538806
C85 H86 1.111959
C85 H94 1.111537
C87 C98 1.546880
C87 H88 1.111424
C87 C89 1.539446
C89 H93 1.111682
C89 C90 1.539194
C89 H92 1.112081
C90 H91 1.111107
C90 C101 1.542553
C90 C95 1.537129
C95 H97 1.111933
C95 H96 1.109722
C98 H99 1.107383
C98 H100 1.107534
C101 H102 1.107740
C101 H103 1.102986

Solvation input

CPCM Dielectric -0.01314001Eh

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 -2346.67313069 Eh
Nuclear Repulsion 7561.10155799 Eh
Electronic Energy -9907.77468868 Eh
One Electron Energy -18325.70774471 Eh
Two Electron Energy 8417.93305603 Eh
Potential Energy -4605.73282247 Eh
Kinetic Energy 2259.05969178 Eh
Virial Ratio 2.03878314
MP2 Energy -2350.57372829 Eh
Dispersion correction -0.101505661 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -109.40552 107.65382 -1.75169
y -40.80343 40.71664 -0.08679
z 77.36603 -77.25061 0.11542
μ [Debye] 4.46756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2346.67313069 Eh
CPCM Dielectric -0.01314001 Eh
Nuclear Repulsion 7561.10155799 Eh
MP2 Energy -2350.57372829 Eh
Dispersion correction -0.101505661 Eh

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