GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-00-lpdoh2/3aa-adbrettphos-00-lpdoh2-orcasp 3aa-adbrettphos-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5150
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C86H126O8P2Pd2
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 O2 2.108929
Pd1 P11 2.290373
Pd1 O4 2.019755
Pd1 Pd6 2.883026
Pd1 O9 2.088244
O2 H3 0.979679
O2 Pd6 2.135228
O4 H5 0.980330
Pd6 O9 2.099158
Pd6 P12 2.289047
Pd6 O7 2.003534
O7 H8 0.978940
O9 H10 0.982303
P11 C144 1.936241
P11 C13 1.884666
P11 C94 1.924213
P12 C119 1.938090
P12 C69 1.920451
P12 C169 1.885435
C13 C63 1.429471
C13 C14 1.425080
C14 C15 1.430457
C14 C25 1.506219
C15 O16 1.368189
C15 C21 1.398987
O16 C17 1.411575
C17 H19 1.114044
C17 H18 1.105681
C17 H20 1.113779
C21 H22 1.097516
C21 C23 1.399465
C23 H24 1.097214
C23 C63 1.401078
C25 C52 1.427418
C25 C26 1.423254
C26 C37 1.407133
C26 C27 1.527506
C27 C32 1.541110
C27 H36 1.107896
C27 C28 1.534414
C28 H30 1.108708
C28 H29 1.110059
C28 H31 1.106680
C32 H33 1.109474
C32 H35 1.109718
C32 H34 1.103582
C37 C39 1.401921
C37 H38 1.098854
C39 C50 1.404053
C39 C40 1.521031
C40 H49 1.112103
C40 C41 1.536789
C40 C45 1.538035
C41 H42 1.109989
C41 H43 1.108485
C41 H44 1.109573
C45 H46 1.109845
C45 H48 1.106573
C45 H47 1.109937
C50 H51 1.100728
C50 C52 1.408014
C52 C53 1.529816
C53 C55 1.541076
C53 C59 1.538623
C53 H54 1.107858
C55 H56 1.110317
C55 H57 1.109694
C55 H58 1.105210
C59 H62 1.109881
C59 H60 1.109168
C59 H61 1.107708
C63 O64 1.363194
O64 C65 1.412200
C65 H67 1.112557
C65 H66 1.106477
C65 H68 1.113069
C69 C91 1.552814
C69 C88 1.549385
C69 C70 1.550744
C70 C71 1.542722
C70 H87 1.104664
C70 H86 1.111140
C71 H72 1.111047
C71 C73 1.538482
C71 C83 1.541144
C73 H75 1.111609
C73 C76 1.539105
C73 H74 1.111627
C76 C88 1.547633
C76 H82 1.111657
C76 C77 1.539373
C77 C79 1.538141
C77 H81 1.111786
C77 H78 1.111479
C79 H80 1.110449
C79 C83 1.538025
C79 C91 1.538784
C83 H85 1.110129
C83 H84 1.111664
C88 H89 1.107166
C88 H90 1.104641
C91 H92 1.107977
C91 H93 1.108793
C94 C95 1.553193
C94 C116 1.548333
C94 C113 1.549061
C95 H97 1.106220
C95 C98 1.539687
C95 H96 1.108812
C98 H99 1.110641
C98 C100 1.537757
C98 C110 1.537738
C100 H109 1.111736
C100 H101 1.112041
C100 C102 1.539489
C102 C104 1.538380
C102 H103 1.111902
C102 C116 1.546665
C104 H108 1.111783
C104 H107 1.111964
C104 C105 1.537362
C105 H106 1.111263
C105 C113 1.543399
C105 C110 1.540725
C110 H112 1.111916
C110 H111 1.107742
C113 H115 1.111550
C113 H114 1.105002
C116 H118 1.107296
C116 H117 1.104265
C119 C141 1.547926
C119 C120 1.548471
C119 C138 1.554967
C120 C123 1.547082
C120 H122 1.100618
C120 H121 1.108855
C123 H124 1.111860
C123 C135 1.540778
C123 C125 1.537591
C125 H134 1.111946
C125 H126 1.112070
C125 C127 1.536013
C127 C129 1.539671
C127 H128 1.112338
C127 C138 1.540820
C129 H133 1.111909
C129 H132 1.110303
C129 C130 1.540829
C130 C135 1.539393
C130 C141 1.540962
C130 H131 1.111435
C135 H136 1.112109
C135 H137 1.111807
C138 H140 1.104135
C138 H139 1.106916
C141 H142 1.109201
C141 H143 1.106390
C144 C166 1.554501
C144 C163 1.546167
C144 C145 1.547836
C145 H147 1.108627
C145 H146 1.101232
C145 C148 1.546817
C148 C160 1.537719
C148 C150 1.540722
C148 H149 1.111764
C150 H152 1.111821
C150 H151 1.112034
C150 C153 1.539592
C153 H154 1.111569
C153 C163 1.540602
C153 C155 1.540698
C155 H159 1.110491
C155 H158 1.111920
C155 C156 1.539447
C156 H157 1.112353
C156 C160 1.536241
C156 C166 1.540750
C160 H162 1.111927
C160 H161 1.111853
C163 H164 1.109504
C163 H165 1.106544
C166 H168 1.102883
C166 H167 1.106168
C169 C170 1.426837
C169 C219 1.429432
C170 C171 1.430505
C170 C181 1.507434
C171 C177 1.399097
C171 O172 1.368649
O172 C173 1.412837
C173 H176 1.105642
C173 H174 1.113757
C173 H175 1.113584
C177 H178 1.097360
C177 C179 1.398248
C179 C219 1.400598
C179 H180 1.097069
C181 C208 1.428513
C181 C182 1.422721
C182 C183 1.527824
C182 C193 1.408570
C183 C188 1.542171
C183 H192 1.108857
C183 C184 1.536944
C184 H186 1.109532
C184 H187 1.110674
C184 H185 1.107412
C188 H189 1.109916
C188 H191 1.103478
C188 H190 1.110403
C193 C195 1.402763
C193 H194 1.101113
C195 C196 1.521637
C195 C206 1.405510
C196 C201 1.536746
C196 H205 1.111995
C196 C197 1.538206
C197 H200 1.108389
C197 H199 1.109908
C197 H198 1.109845
C201 H202 1.109601
C201 H203 1.109845
C201 H204 1.107216
C206 C208 1.405275
C206 H207 1.100854
C208 C209 1.529801
C209 C211 1.542351
C209 H210 1.108075
C209 C215 1.536555
C211 H213 1.109790
C211 H214 1.104621
C211 H212 1.110403
C215 H216 1.110212
C215 H217 1.109404
C215 H218 1.106691
C219 O220 1.363820
O220 C221 1.412069
C221 H224 1.113141
C221 H222 1.106581
C221 H223 1.112504

Solvation input

CPCM Dielectric -0.02117502Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -4879.64504594 Eh
Nuclear Repulsion 26441.46354659 Eh
Electronic Energy -31321.10859253 Eh
One Electron Energy -59542.97085552 Eh
Two Electron Energy 28221.86226299 Eh
Potential Energy -9583.12509678 Eh
Kinetic Energy 4703.48005084 Eh
Virial Ratio 2.03745418
MP2 Energy -4887.91067814 Eh
Dispersion correction -0.241865303 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.03866 -0.24992 -0.21126
y 34.57844 -34.47906 0.09938
z 1.12353 -0.76535 0.35817
μ [Debye] 1.08673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4879.64504594 Eh
CPCM Dielectric -0.02117502 Eh
Nuclear Repulsion 26441.46354659 Eh
MP2 Energy -4887.91067814 Eh
Dispersion correction -0.241865303 Eh

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