GENERAL INFO

Title: /3h-ruphos/3h-ruphos-10-ts-c3-c4 3h-ruphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1153
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 P24 2.261838
Pd1 O2 2.021030
Pd1 H6 1.916370
Pd1 O4 2.109628
Pd1 C7 2.213229
O2 H3 0.980488
O4 H5 0.983259
H6 C7 1.298736
C7 C9 1.436429
C7 C8 1.397114
C8 H19 1.100725
C8 C12 1.424387
C9 C10 1.384063
C9 H17 1.101375
C10 H18 1.101759
C10 C11 1.429237
C11 C16 1.424636
C11 C12 1.444162
C12 C13 1.425919
C13 H22 1.100708
C13 C14 1.387101
C14 C15 1.421066
C14 H23 1.100435
C15 H20 1.100612
C15 C16 1.388722
C16 H21 1.101293
P24 C25 1.896532
P24 C59 1.851840
P24 C42 1.869486
C25 H38 1.110998
C25 C39 1.539447
C25 C26 1.538908
C26 C27 1.534432
C26 H36 1.106297
C26 H37 1.111575
C27 H28 1.110328
C27 H29 1.110398
C27 C30 1.531843
C30 C33 1.532006
C30 H31 1.110430
C30 H32 1.113650
C33 H34 1.113360
C33 H35 1.110588
C33 C39 1.537098
C39 H40 1.112396
C39 H41 1.107960
C42 H55 1.113021
C42 C43 1.537628
C42 C56 1.542000
C43 C44 1.533761
C43 H53 1.108951
C43 H54 1.112110
C44 H45 1.110579
C44 H46 1.114827
C44 C47 1.534119
C47 H48 1.110574
C47 C50 1.533743
C47 H49 1.112771
C50 H51 1.114067
C50 H52 1.110486
C50 C56 1.534676
C56 H58 1.111222
C56 H57 1.112385
C59 C60 1.413910
C59 C68 1.419639
C60 H67 1.099904
C60 C61 1.399907
C61 C63 1.402818
C61 H62 1.100545
C63 C65 1.399237
C63 H64 1.100709
C65 H66 1.100454
C65 C68 1.411514
C68 C69 1.494130
C69 C70 1.420341
C69 C88 1.411977
C70 C82 1.413345
C70 O71 1.348119
O71 C72 1.442354
C72 H81 1.110971
C72 C73 1.528418
C72 C77 1.521426
C73 H76 1.108629
C73 H75 1.107497
C73 H74 1.109043
C77 H79 1.104796
C77 H80 1.108056
C77 H78 1.109132
C82 H83 1.096397
C82 C84 1.401209
C84 H87 1.101259
C84 C85 1.402975
C85 C88 1.410653
C85 H86 1.097918
C88 O89 1.369288
O89 C90 1.440703
C90 C91 1.527497
C90 C96 1.522819
C90 H95 1.116486
C91 H93 1.108134
C91 H94 1.107215
C91 H92 1.108931
C96 H99 1.106317
C96 H97 1.107615
C96 H98 1.108484

Solvation input

CPCM Dielectric -0.01719619Eh

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 -2319.89846356 Eh
Nuclear Repulsion 7242.64473097 Eh
Electronic Energy -9562.54319452 Eh
One Electron Energy -17653.26215591 Eh
Two Electron Energy 8090.71896139 Eh
Potential Energy -4552.13266731 Eh
Kinetic Energy 2232.23420375 Eh
Virial Ratio 2.03927198
MP2 Energy -2323.72950796 Eh
Dispersion correction -0.094197655 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.00605 -18.56336 1.44269
y -29.50504 28.56924 -0.93580
z -129.67531 127.72068 -1.95462
μ [Debye] 6.61728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2319.89846356 Eh
CPCM Dielectric -0.01719619 Eh
Nuclear Repulsion 7242.64473097 Eh
MP2 Energy -2323.72950796 Eh
Dispersion correction -0.094197655 Eh

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