GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-11-c4 3q-adjohnphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/737
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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 1.995063
Pd1 O4 2.044114
Pd1 C7 2.385153
Pd1 P24 2.352707
Pd1 C8 2.320851
O2 H3 0.991578
O4 H5 0.981388
H6 C7 1.098476
C7 C8 1.413806
C7 C9 1.433681
C8 C12 1.444755
C8 H19 1.100739
C9 C10 1.377799
C9 H17 1.100207
C10 H18 1.100893
C10 C11 1.436980
C11 C12 1.438190
C11 C16 1.421689
C12 C13 1.418733
C13 H22 1.100748
C13 C14 1.392177
C14 H23 1.100479
C14 C15 1.416423
C15 H20 1.100528
C15 C16 1.391508
C16 H21 1.101296
P24 C25 1.861264
P24 C46 1.946394
P24 C71 1.922475
C25 C26 1.427002
C25 C44 1.414717
C26 C38 1.415375
C26 C27 1.497761
C27 C36 1.414271
C27 C28 1.408496
C28 C29 1.404922
C28 H35 1.095860
C29 H30 1.100793
C29 C31 1.401610
C31 C33 1.407104
C31 H32 1.100615
C33 C36 1.400625
C33 H34 1.100899
C36 H37 1.098416
C38 C40 1.398758
C38 H39 1.100464
C40 H43 1.100546
C40 C41 1.400041
C41 H42 1.100360
C41 C44 1.399782
C44 H45 1.096801
C46 C47 1.551218
C46 C68 1.550115
C46 C65 1.554270
C47 H49 1.108961
C47 H48 1.108246
C47 C50 1.541919
C50 H51 1.110850
C50 C52 1.539722
C50 C62 1.538053
C52 H61 1.111727
C52 H53 1.110470
C52 C54 1.538874
C54 C65 1.539264
C54 C56 1.538517
C54 H55 1.111663
C56 H59 1.111939
C56 H60 1.111384
C56 C57 1.539104
C57 C68 1.546398
C57 H58 1.111381
C57 C62 1.538336
C62 H63 1.111660
C62 H64 1.111731
C65 H67 1.108813
C65 H66 1.111188
C68 H70 1.106690
C68 H69 1.109336
C71 C90 1.549741
C71 C93 1.545444
C71 C72 1.547446
C72 H74 1.108372
C72 H73 1.110250
C72 C75 1.543889
C75 C77 1.538211
C75 C87 1.538791
C75 H76 1.111226
C77 H86 1.111396
C77 C79 1.538469
C77 H78 1.111286
C79 H80 1.111069
C79 C90 1.544295
C79 C81 1.540225
C81 H84 1.111759
C81 H85 1.111352
C81 C82 1.539369
C82 C87 1.538327
C82 H83 1.110872
C82 C93 1.542118
C87 H89 1.111600
C87 H88 1.106915
C90 H92 1.104510
C90 H91 1.108110
C93 H95 1.106952
C93 H94 1.105432

Solvation input

CPCM Dielectric -0.01715054Eh

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 -2243.42587016 Eh
Nuclear Repulsion 7156.08831809 Eh
Electronic Energy -9399.51418825 Eh
One Electron Energy -17371.86365596 Eh
Two Electron Energy 7972.34946771 Eh
Potential Energy -4399.38567020 Eh
Kinetic Energy 2155.95980004 Eh
Virial Ratio 2.04056943
MP2 Energy -2247.16393664 Eh
Dispersion correction -0.101163105 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.21939 83.94216 -2.27723
y -91.18943 90.96891 -0.22052
z 91.33456 -89.21182 2.12274
μ [Debye] 7.93286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.42587016 Eh
CPCM Dielectric -0.01715054 Eh
Nuclear Repulsion 7156.08831809 Eh
MP2 Energy -2247.16393664 Eh
Dispersion correction -0.101163105 Eh

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