GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-19-t3 3q-adjohnphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/729
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 O4 2.216312
Pd1 O2 2.001933
Pd1 C7 2.011219
Pd1 P24 2.454617
O2 H3 0.976992
O4 H6 0.986856
O4 H5 0.989777
C7 C9 1.431366
C7 C8 1.399156
C8 C12 1.431097
C8 H19 1.105675
C9 H17 1.100679
C9 C10 1.387093
C10 H18 1.102663
C10 C11 1.426748
C11 C16 1.425185
C11 C12 1.442214
C12 C13 1.425851
C13 C14 1.387771
C13 H22 1.101866
C14 H23 1.100875
C14 C15 1.421197
C15 H20 1.100633
C15 C16 1.387809
C16 H21 1.101677
P24 C46 1.926607
P24 C71 1.909067
P24 C25 1.866370
C25 C34 1.427293
C25 C26 1.415865
C26 C27 1.399692
C26 H33 1.095923
C27 C29 1.401226
C27 H28 1.100458
C29 H30 1.100510
C29 C31 1.397682
C31 C34 1.416886
C31 H32 1.100463
C34 C35 1.490774
C35 C36 1.417568
C35 C44 1.412670
C36 H37 1.101513
C36 C38 1.407297
C38 C40 1.404429
C38 H39 1.100737
C40 C42 1.401963
C40 H41 1.099883
C42 H43 1.099274
C42 C44 1.403955
C44 H45 1.096507
C46 C47 1.551671
C46 C65 1.546979
C46 C68 1.555356
C47 H48 1.109130
C47 H49 1.108815
C47 C50 1.542217
C50 H51 1.111134
C50 C62 1.539476
C50 C52 1.539759
C52 C54 1.539794
C52 H61 1.111424
C52 H53 1.111720
C54 C65 1.545943
C54 H55 1.111198
C54 C56 1.538978
C56 H59 1.111382
C56 H60 1.111517
C56 C57 1.539078
C57 C62 1.539032
C57 H58 1.110870
C57 C68 1.540195
C62 H64 1.111564
C62 H63 1.111216
C65 H66 1.108412
C65 H67 1.108534
C68 H70 1.108326
C68 H69 1.112469
C71 C90 1.545778
C71 C93 1.553355
C71 C72 1.550986
C72 C75 1.541573
C72 H73 1.109908
C72 H74 1.110703
C75 C77 1.539148
C75 H76 1.111087
C75 C87 1.540040
C77 H86 1.111712
C77 H78 1.112070
C77 C79 1.539797
C79 C90 1.546864
C79 C81 1.539150
C79 H80 1.111454
C81 H85 1.111685
C81 H84 1.111752
C81 C82 1.538300
C82 C93 1.541704
C82 H83 1.111131
C82 C87 1.540277
C87 H89 1.111771
C87 H88 1.109601
C90 H91 1.107943
C90 H92 1.108900
C93 H95 1.112622
C93 H94 1.108433

Solvation input

CPCM Dielectric -0.01483857Eh

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 -2243.45868133 Eh
Nuclear Repulsion 6824.24907378 Eh
Electronic Energy -9067.70775512 Eh
One Electron Energy -16709.01693831 Eh
Two Electron Energy 7641.30918320 Eh
Potential Energy -4399.43629331 Eh
Kinetic Energy 2155.97761198 Eh
Virial Ratio 2.04057606
MP2 Energy -2247.18061385 Eh
Dispersion correction -0.096366141 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 92.82909 -91.74659 1.08250
y 33.42746 -33.45405 -0.02658
z -16.10723 13.87466 -2.23257
μ [Debye] 6.30697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.45868133 Eh
CPCM Dielectric -0.01483857 Eh
Nuclear Repulsion 6824.24907378 Eh
MP2 Energy -2247.18061385 Eh
Dispersion correction -0.096366141 Eh

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