GENERAL INFO

Title: /3h-ruphos/3h-ruphos-20-ts-t3-t4 3h-ruphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1143
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 H5 1.934240
Pd1 C7 2.201243
Pd1 O4 2.127938
Pd1 O2 2.001810
Pd1 P24 2.301830
O2 H3 0.977839
O4 H5 1.307975
O4 H6 0.983401
H5 C7 1.365445
C7 C9 1.434769
C7 C8 1.398555
C8 H19 1.101498
C8 C12 1.424766
C9 C10 1.385412
C9 H17 1.101789
C10 C11 1.428660
C10 H18 1.101940
C11 C16 1.425040
C11 C12 1.444241
C12 C13 1.426604
C13 H22 1.101798
C13 C14 1.386731
C14 H23 1.100615
C14 C15 1.421820
C15 C16 1.387959
C15 H20 1.100741
C16 H21 1.101400
P24 C25 1.871358
P24 C42 1.867390
P24 C59 1.847772
C25 C39 1.536693
C25 C26 1.538326
C25 H38 1.114687
C26 H37 1.111689
C26 C27 1.532745
C26 H36 1.105124
C27 H29 1.112499
C27 H28 1.110837
C27 C30 1.534741
C30 H32 1.113893
C30 C33 1.534951
C30 H31 1.110572
C33 C39 1.538742
C33 H34 1.112827
C33 H35 1.110745
C39 H41 1.108549
C39 H40 1.113068
C42 C43 1.539282
C42 H55 1.114437
C42 C56 1.540789
C43 C44 1.534046
C43 H53 1.109018
C43 H54 1.111701
C44 H45 1.111345
C44 H46 1.114100
C44 C47 1.533859
C47 H49 1.112809
C47 C50 1.533928
C47 H48 1.110482
C50 H52 1.110348
C50 C56 1.534463
C50 H51 1.113892
C56 H58 1.109860
C56 H57 1.113159
C59 C60 1.413938
C59 C68 1.415521
C60 C61 1.399239
C60 H67 1.099954
C61 H62 1.100552
C61 C63 1.403278
C63 H64 1.100682
C63 C65 1.398581
C65 C68 1.413164
C65 H66 1.100379
C68 C69 1.494025
C69 C70 1.419883
C69 C88 1.417792
C70 O71 1.358825
C70 C82 1.414135
O71 C72 1.442025
C72 H81 1.113925
C72 C73 1.523319
C72 C77 1.528155
C73 H75 1.108688
C73 H74 1.107749
C73 H76 1.107197
C77 H80 1.108436
C77 H78 1.107535
C77 H79 1.106763
C82 H83 1.096521
C82 C84 1.402370
C84 C85 1.397965
C84 H87 1.100481
C85 H86 1.095845
C85 C88 1.416574
C88 O89 1.355199
O89 C90 1.449845
C90 C91 1.526652
C90 C96 1.520393
C90 H95 1.111981
C91 H94 1.108482
C91 H92 1.108148
C91 H93 1.108725
C96 H98 1.108486
C96 H97 1.110496
C96 H99 1.108808

Solvation input

CPCM Dielectric -0.01673240Eh

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 -2319.90370831 Eh
Nuclear Repulsion 7049.44364479 Eh
Electronic Energy -9369.34735310 Eh
One Electron Energy -17267.24955241 Eh
Two Electron Energy 7897.90219931 Eh
Potential Energy -4552.12745847 Eh
Kinetic Energy 2232.22375017 Eh
Virial Ratio 2.03927920
MP2 Energy -2323.72688118 Eh
Dispersion correction -0.090107108 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 80.33619 -79.52712 0.80908
y 7.96148 -7.56886 0.39262
z 5.30656 -4.49263 0.81392
μ [Debye] 3.08306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.90370831 Eh
CPCM Dielectric -0.0167324 Eh
Nuclear Repulsion 7049.44364479 Eh
MP2 Energy -2323.72688118 Eh
Dispersion correction -0.090107108 Eh

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