GENERAL INFO

Title: /3h-ruphos/3h-ruphos-19-t3 3h-ruphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1144
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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 2.204053
Pd1 O2 1.996911
Pd1 C7 2.011812
Pd1 P24 2.395968
O2 H3 0.977232
O4 H6 0.981216
O4 H5 1.002611
C7 C8 1.395146
C7 C9 1.434194
C8 H19 1.101074
C8 C12 1.426521
C9 H17 1.103931
C9 C10 1.390728
C10 H18 1.102595
C10 C11 1.424758
C11 C12 1.443861
C11 C16 1.426003
C12 C13 1.427461
C13 C14 1.387160
C13 H22 1.101975
C14 H23 1.101007
C14 C15 1.422330
C15 C16 1.387403
C15 H20 1.100716
C16 H21 1.101841
P24 C25 1.887570
P24 C42 1.880651
P24 C59 1.856139
C25 H38 1.115358
C25 C26 1.541118
C25 C39 1.543333
C26 C27 1.534618
C26 H36 1.107843
C26 H37 1.108907
C27 H29 1.113744
C27 H28 1.111095
C27 C30 1.532937
C30 C33 1.532660
C30 H31 1.110499
C30 H32 1.113231
C33 C39 1.535166
C33 H35 1.110336
C33 H34 1.113850
C39 H40 1.111130
C39 H41 1.107244
C42 H55 1.116008
C42 C43 1.540502
C42 C56 1.540951
C43 C44 1.535699
C43 H53 1.108660
C43 H54 1.111947
C44 H46 1.114522
C44 H45 1.110601
C44 C47 1.532474
C47 H49 1.112523
C47 H48 1.110768
C47 C50 1.532419
C50 C56 1.533104
C50 H52 1.111824
C50 H51 1.114442
C56 H58 1.107862
C56 H57 1.109378
C59 C60 1.413490
C59 C68 1.416087
C60 H67 1.101155
C60 C61 1.399304
C61 H62 1.100675
C61 C63 1.403903
C63 C65 1.398977
C63 H64 1.100684
C65 H66 1.100430
C65 C68 1.413484
C68 C69 1.495031
C69 C88 1.422788
C69 C70 1.406453
C70 C82 1.404650
C70 O71 1.394098
O71 C72 1.455869
C72 H81 1.114475
C72 C77 1.521166
C72 C73 1.522733
C73 H74 1.108252
C73 H76 1.108128
C73 H75 1.107885
C77 H80 1.108369
C77 H79 1.107285
C77 H78 1.108193
C82 C84 1.398264
C82 H83 1.099090
C84 C85 1.401550
C84 H87 1.099948
C85 C88 1.410418
C85 H86 1.096787
C88 O89 1.354795
O89 C90 1.444589
C90 H95 1.113875
C90 C91 1.522689
C90 C96 1.529848
C91 H94 1.107524
C91 H93 1.107821
C91 H92 1.108759
C96 H97 1.108638
C96 H98 1.107674
C96 H99 1.108758

Solvation input

CPCM Dielectric -0.01704195Eh

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 -2319.94499914 Eh
Nuclear Repulsion 7087.58082310 Eh
Electronic Energy -9407.52582224 Eh
One Electron Energy -17344.13748485 Eh
Two Electron Energy 7936.61166261 Eh
Potential Energy -4552.22989866 Eh
Kinetic Energy 2232.28489952 Eh
Virial Ratio 2.03926923
MP2 Energy -2323.76403745 Eh
Dispersion correction -0.091596898 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 81.65630 -80.44630 1.21000
y -17.06623 17.57713 0.51090
z -38.37922 35.79434 -2.58488
μ [Debye] 7.36977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.94499914 Eh
CPCM Dielectric -0.01704195 Eh
Nuclear Repulsion 7087.5808231 Eh
MP2 Energy -2323.76403745 Eh
Dispersion correction -0.091596898 Eh

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