Title: /3h-ptbu3/3h-ptbu3-6ome20-ts-t3-t4/3h-ptbu3-6ome20-ts-t3-t4-orcasp 3h_ptbu3_6ome20_ts_t3_t4
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5564
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C23H39O3PPd
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 C7 2.189140
Pd1 H5 1.938349
Pd1 O4 2.143832
Pd1 O2 1.988193
Pd1 P23 2.341995
O2 H3 0.977924
O4 H5 1.288176
O4 H6 0.977628
H5 C7 1.373980
C7 C8 1.402020
C7 C9 1.433807
C8 H19 1.103586
C8 C12 1.421267
C9 C10 1.385532
C9 H17 1.101808
C10 C11 1.428916
C10 H18 1.101927
C11 C16 1.424429
C11 C12 1.443395
C12 C13 1.429163
C13 H21 1.101262
C13 C14 1.379836
C14 C15 1.429704
C14 H22 1.099562
C15 C16 1.394961
C15 O63 1.358948
C16 H20 1.098458
P23 C37 1.940733
P23 C24 1.937390
P23 C50 1.942214
C24 C33 1.539303
C24 C29 1.543118
C24 C25 1.546679
C25 H26 1.111457
C25 H28 1.109009
C25 H27 1.102435
C29 H31 1.105875
C29 H32 1.110833
C29 H30 1.108013
C33 H36 1.106699
C33 H34 1.104989
C33 H35 1.111247
C37 C46 1.539517
C37 C38 1.540608
C37 C42 1.542385
C38 H39 1.110850
C38 H41 1.104725
C38 H40 1.108013
C42 H44 1.111051
C42 H45 1.102603
C42 H43 1.108473
C46 H47 1.105510
C46 H48 1.111468
C46 H49 1.104933
C50 C55 1.542626
C50 C51 1.546253
C50 C59 1.538080
C51 H53 1.111256
C51 H52 1.102889
C51 H54 1.108938
C55 H58 1.110970
C55 H57 1.106104
C55 H56 1.108432
C59 H60 1.105793
C59 H61 1.111308
C59 H62 1.106037
O63 C64 1.415410
C64 H67 1.105609
C64 H66 1.113116
C64 H65 1.113151

Solvation input

CPCM Dielectric -0.01401466Eh

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 -1590.61096625 Eh
Nuclear Repulsion 3309.29608299 Eh
Electronic Energy -4899.90704925 Eh
One Electron Energy -8813.67463652 Eh
Two Electron Energy 3913.76758727 Eh
Potential Energy -3096.59296461 Eh
Kinetic Energy 1505.98199836 Eh
Virial Ratio 2.05619521
MP2 Energy -1593.11652489 Eh
Dispersion correction -0.056372634 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 5.39176 -4.43027 0.96149
y -3.39430 3.79191 0.39761
z -30.17394 30.19008 0.01614
μ [Debye] 2.64495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1590.61096625 Eh
CPCM Dielectric -0.01401466 Eh
Nuclear Repulsion 3309.29608299 Eh
MP2 Energy -1593.11652489 Eh
Dispersion correction -0.056372634 Eh

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