GENERAL INFO

Title: /3e-pcy3/3e-pcy3-41-p1-boh3/3e-pcy3-41-p1-boh3-orcasp 3e-pcy3-41-p1-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4840
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H77BO4P2Pd
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 C9 2.030721
Pd1 O2 2.077612
Pd1 P80 2.313150
O2 H3 0.978204
O4 B7 1.391178
O4 H6 0.989974
O5 B7 1.366147
O5 H26 1.018996
B7 O8 1.383047
O8 H27 0.973278
C9 C11 1.431177
C9 C10 1.392138
C10 H21 1.099219
C10 C14 1.427222
C11 C12 1.389413
C11 H19 1.101168
C12 H20 1.102162
C12 C13 1.424443
C13 C14 1.441900
C13 C18 1.425743
C14 C15 1.427335
C15 C16 1.387143
C15 H24 1.101475
C16 C17 1.422200
C16 H25 1.100775
C17 C18 1.387348
C17 H22 1.100689
C18 H23 1.101680
P28 C46 1.895174
P28 C63 1.897126
P28 C29 1.879489
C29 C30 1.539680
C29 H45 1.112296
C29 C42 1.536479
C30 C31 1.533264
C30 H40 1.112263
C30 H41 1.112445
C31 H39 1.113026
C31 C33 1.534623
C31 H32 1.111077
C33 H35 1.110233
C33 C36 1.534657
C33 H34 1.113872
C36 H38 1.112942
C36 C42 1.537444
C36 H37 1.110440
C42 H43 1.112685
C42 H44 1.109726
C46 C60 1.537749
C46 H59 1.114214
C46 C47 1.533178
C47 H48 1.108318
C47 H58 1.107900
C47 C49 1.534243
C49 H50 1.110590
C49 C52 1.531885
C49 H51 1.113386
C52 H54 1.114436
C52 H53 1.110067
C52 C55 1.531997
C55 C60 1.535379
C55 H56 1.113278
C55 H57 1.110625
C60 H61 1.109045
C60 H62 1.107287
C63 C65 1.541140
C63 H64 1.115177
C63 C77 1.539945
C65 H66 1.108812
C65 H67 1.107764
C65 C68 1.536056
C68 H70 1.110557
C68 H69 1.114855
C68 C71 1.532862
C71 C72 1.532775
C71 H76 1.110474
C71 H75 1.111994
C72 C77 1.533043
C72 H74 1.110258
C72 H73 1.114657
C77 H78 1.109182
C77 H79 1.104689
P80 C115 1.891274
P80 C81 1.880595
P80 C98 1.878503
C81 H94 1.111973
C81 C95 1.538568
C81 C82 1.532914
C82 H92 1.108762
C82 C83 1.535539
C82 H93 1.108646
C83 C86 1.532645
C83 H84 1.113429
C83 H85 1.110508
C86 H87 1.110044
C86 H88 1.113856
C86 C89 1.532831
C89 H90 1.113580
C89 H91 1.110061
C89 C95 1.533490
C95 H97 1.109437
C95 H96 1.108673
C98 C99 1.539256
C98 C112 1.542960
C98 H111 1.114476
C99 H110 1.110472
C99 H100 1.109744
C99 C101 1.535186
C101 H102 1.114269
C101 H103 1.110208
C101 C104 1.532301
C104 H106 1.113386
C104 H105 1.110061
C104 C107 1.532281
C107 H109 1.109816
C107 H108 1.112523
C107 C112 1.536346
C112 H114 1.106452
C112 H113 1.109513
C115 C129 1.542115
C115 H128 1.111056
C115 C116 1.541284
C116 H127 1.112214
C116 C118 1.535100
C116 H117 1.107961
C118 H120 1.109926
C118 C121 1.532049
C118 H119 1.112109
C121 H122 1.110225
C121 H123 1.113879
C121 C124 1.532572
C124 C129 1.538368
C124 H126 1.110555
C124 H125 1.113135
C129 H130 1.107749
C129 H131 1.110889

Solvation input

CPCM Dielectric -0.01737722Eh

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 -2928.18641628 Eh
Nuclear Repulsion 9912.60335114 Eh
Electronic Energy -12840.78976742 Eh
One Electron Energy -23815.07078247 Eh
Two Electron Energy 10974.28101505 Eh
Potential Energy -5767.18199649 Eh
Kinetic Energy 2838.99558021 Eh
Virial Ratio 2.03141633
MP2 Energy -2932.71342505 Eh
Dispersion correction -0.121776882 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -48.19684 45.76400 -2.43285
y 60.40536 -57.15259 3.25277
z -33.92072 34.51633 0.59561
μ [Debye] 10.43501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2928.18641628 Eh
CPCM Dielectric -0.01737722 Eh
Nuclear Repulsion 9912.60335114 Eh
MP2 Energy -2932.71342505 Eh
Dispersion correction -0.121776882 Eh

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