GENERAL INFO

Title: /2g-pcy3/2g-pcy3-47-oacu-ref 2g-pcy3-47-oacu-ref-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1809
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C44H78O8P2Pd2
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 2.049392
Pd1 O22 2.148461
Pd1 P31 2.257446
Pd1 O29 2.044406
Pd2 P83 2.261628
Pd2 O15 2.047163
Pd2 O21 2.054037
Pd2 O8 2.147155
H3 C5 1.105178
H4 C5 1.105230
C5 C6 1.519427
C5 H9 1.110182
C6 O7 1.281804
C6 O8 1.260311
H10 C12 1.109961
H11 C12 1.105653
C12 C13 1.524249
C12 H16 1.106236
C13 O15 1.307086
C13 O14 1.236862
H17 C19 1.105427
H18 C19 1.104882
C19 C20 1.520361
C19 H23 1.109821
C20 O21 1.280210
C20 O22 1.257943
H24 C26 1.110209
H25 C26 1.106144
C26 H30 1.105695
C26 C27 1.525520
C27 O29 1.305970
C27 O28 1.239026
P31 C49 1.857162
P31 C32 1.876027
P31 C66 1.870914
C32 C45 1.542844
C32 C33 1.540045
C32 H48 1.113621
C33 H34 1.109723
C33 H44 1.109660
C33 C35 1.535849
C35 C37 1.533080
C35 H36 1.110352
C35 H43 1.114111
C37 H39 1.110362
C37 C40 1.532807
C37 H38 1.112943
C40 C45 1.533802
C40 H42 1.114015
C40 H41 1.110153
C45 H46 1.113039
C45 H47 1.109671
C49 H50 1.113883
C49 C51 1.540453
C49 C63 1.540546
C51 H62 1.111794
C51 C53 1.535932
C51 H52 1.109823
C53 H55 1.110553
C53 H54 1.113481
C53 C56 1.532983
C56 C57 1.533870
C56 H60 1.110439
C56 H61 1.113676
C57 C63 1.535273
C57 H59 1.108510
C57 H58 1.113879
C63 H65 1.108694
C63 H64 1.108401
C66 H67 1.113448
C66 C80 1.541822
C66 C68 1.539367
C68 H70 1.112770
C68 H69 1.107439
C68 C71 1.534240
C71 C74 1.532587
C71 H72 1.113674
C71 H73 1.110579
C74 C75 1.533288
C74 H79 1.110595
C74 H78 1.113746
C75 H77 1.110631
C75 H76 1.113375
C75 C80 1.538051
C80 H81 1.107995
C80 H82 1.111958
P83 C118 1.876454
P83 C101 1.868008
P83 C84 1.864266
C84 H100 1.112360
C84 C97 1.540395
C84 C85 1.536969
C85 H86 1.113580
C85 C87 1.534460
C85 H96 1.105645
C87 H95 1.110750
C87 C89 1.531343
C87 H88 1.110563
C89 H90 1.114035
C89 H91 1.110586
C89 C92 1.532498
C92 H93 1.110655
C92 C97 1.536183
C92 H94 1.112843
C97 H99 1.109909
C97 H98 1.111948
C101 C103 1.541776
C101 H102 1.114976
C101 C115 1.542074
C103 H104 1.108441
C103 H114 1.108237
C103 C105 1.535238
C105 H107 1.110368
C105 H106 1.114164
C105 C108 1.532966
C108 H112 1.110348
C108 H113 1.112752
C108 C109 1.532725
C109 H111 1.110865
C109 H110 1.113923
C109 C115 1.534447
C115 H116 1.107823
C115 H117 1.108326
C118 C120 1.543773
C118 C132 1.542493
C118 H119 1.113758
C120 H122 1.111767
C120 H121 1.106165
C120 C123 1.534442
C123 H124 1.113466
C123 H125 1.110188
C123 C126 1.533159
C126 H131 1.110408
C126 C127 1.532939
C126 H130 1.113627
C127 H128 1.113387
C127 H129 1.110551
C127 C132 1.536897
C132 H133 1.106099
C132 H134 1.111831

Solvation input

CPCM Dielectric -0.01299684Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -3255.77806939 Eh
Nuclear Repulsion 11291.85185526 Eh
Electronic Energy -14547.62992466 Eh
One Electron Energy -27083.67701045 Eh
Two Electron Energy 12536.04708580 Eh
Potential Energy -6342.52244971 Eh
Kinetic Energy 3086.74438032 Eh
Virial Ratio 2.05476116
MP2 Energy -3260.82465919 Eh
Dispersion correction -0.121458419 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.99230 -3.94571 0.04660
y -166.21462 165.33374 -0.88088
z -19.10074 19.39915 0.29841
μ [Debye] 2.36696

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3255.77806939 Eh
CPCM Dielectric -0.01299684 Eh
Nuclear Repulsion 11291.85185526 Eh
MP2 Energy -3260.82465919 Eh
Dispersion correction -0.121458419 Eh

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