GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-10-ts-c3-c4/3y-me4tbuxphos-10-ts-c3-c4-orcasp 3y-me4tbuxphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3386
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 2.117258
Pd1 O2 2.021751
Pd1 C7 2.253317
Pd1 H6 1.937108
Pd1 P24 2.308686
O2 H3 0.979974
O4 H5 0.979428
H6 C7 1.312268
C7 C8 1.399519
C7 C9 1.434481
C8 C12 1.425027
C8 H19 1.103378
C9 H17 1.100607
C9 C10 1.384530
C10 H18 1.101777
C10 C11 1.428730
C11 C12 1.443489
C11 C16 1.424504
C12 C13 1.426230
C13 H22 1.101495
C13 C14 1.386809
C14 H23 1.100506
C14 C15 1.421595
C15 H20 1.100683
C15 C16 1.388078
C16 H21 1.101291
P24 C38 1.954559
P24 C25 1.947340
P24 C51 1.914587
C25 C34 1.536908
C25 C30 1.534384
C25 C26 1.537880
C26 H28 1.104985
C26 H29 1.110452
C26 H27 1.102936
C30 H33 1.111115
C30 H32 1.106499
C30 H31 1.101528
C34 H36 1.104910
C34 H37 1.105471
C34 H35 1.110337
C38 C43 1.546493
C38 C39 1.535497
C38 C47 1.529673
C39 H42 1.110276
C39 H41 1.106887
C39 H40 1.099698
C43 H46 1.108479
C43 H45 1.101896
C43 H44 1.110825
C47 H49 1.110932
C47 H48 1.106816
C47 H50 1.102159
C51 C52 1.438840
C51 C106 1.435222
C52 C53 1.509318
C52 C91 1.425918
C53 C80 1.427014
C53 C54 1.433857
C54 C55 1.405706
C54 C70 1.531488
C55 H69 1.099282
C55 C56 1.405299
C56 C57 1.521260
C56 C67 1.399656
C57 H62 1.112326
C57 C58 1.539010
C57 C63 1.537115
C58 H61 1.109921
C58 H60 1.108529
C58 H59 1.109655
C63 H66 1.109704
C63 H65 1.109396
C63 H64 1.108364
C67 C80 1.410029
C67 H68 1.102053
C70 C71 1.541159
C70 C75 1.536164
C70 H79 1.111177
C71 H74 1.104670
C71 H72 1.109103
C71 H73 1.110701
C75 H78 1.108349
C75 H76 1.107557
C75 H77 1.110844
C80 C81 1.533235
C81 C87 1.541400
C81 C82 1.542985
C81 H86 1.107467
C82 H83 1.109566
C82 H85 1.109700
C82 H84 1.102812
C87 H89 1.104092
C87 H88 1.108947
C87 H90 1.109434
C91 C96 1.416231
C91 C92 1.514148
C92 H94 1.108807
C92 H93 1.101444
C92 H95 1.109918
C96 C101 1.407576
C96 C97 1.510699
C97 H98 1.106694
C97 H99 1.104278
C97 H100 1.112392
C101 C102 1.512237
C101 C106 1.425109
C102 H105 1.108900
C102 H104 1.102670
C102 H103 1.110872
C106 C107 1.511487
C107 H109 1.106840
C107 H108 1.105480
C107 H110 1.109956

Solvation input

CPCM Dielectric -0.01703125Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2289.59188923 Eh
Nuclear Repulsion 7391.19680370 Eh
Electronic Energy -9680.78869293 Eh
One Electron Energy -17901.14790655 Eh
Two Electron Energy 8220.35921362 Eh
Potential Energy -4491.31496248 Eh
Kinetic Energy 2201.72307325 Eh
Virial Ratio 2.03990911
MP2 Energy -2293.51378555 Eh
Dispersion correction -0.104311218 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -151.33933 151.62486 0.28553
y -67.58203 67.65377 0.07173
z 158.41468 -155.69681 2.71787
μ [Debye] 6.94869

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.59188923 Eh
CPCM Dielectric -0.01703125 Eh
Nuclear Repulsion 7391.1968037 Eh
MP2 Energy -2293.51378555 Eh
Dispersion correction -0.104311218 Eh

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