Title: /9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3 9d-mejohnphos-07-ts-c2-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/516
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C24H28BO5PPd
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 O7 2.185603
Pd1 P31 2.204233
Pd1 C17 1.979307
O2 H3 0.974180
O2 B4 1.493956
B4 O7 1.532396
B4 O5 1.431532
B4 O6 1.488871
O5 H29 0.971433
O6 H30 0.973675
O7 H8 0.978381
O9 H11 1.011756
O9 H10 0.976352
H12 C14 1.101495
H13 C15 1.102123
C14 C17 1.429971
C14 C15 1.388892
C15 C18 1.426281
H16 C19 1.101674
C17 C20 1.391235
C18 C19 1.425511
C18 C21 1.443143
C19 C22 1.387691
C20 C21 1.426470
C20 H24 1.100993
C21 C25 1.426707
C22 C26 1.421873
C22 H23 1.100665
C25 C26 1.387300
C25 H27 1.101447
C26 H28 1.100885
P31 C57 1.840479
P31 C53 1.838985
P31 C32 1.846687
C32 C51 1.411020
C32 C33 1.423764
C33 C40 1.494571
C33 C34 1.409987
C34 H35 1.100709
C34 C36 1.401980
C36 H37 1.100438
C36 C38 1.401370
C38 C51 1.401526
C38 H39 1.100140
C40 C49 1.411262
C40 C41 1.411089
C41 H48 1.100313
C41 C42 1.406414
C42 C43 1.404945
C42 H47 1.101011
C43 C45 1.404818
C43 H44 1.100716
C45 C49 1.403286
C45 H46 1.100641
C49 H50 1.101089
C51 H52 1.098196
C53 H55 1.108121
C53 H54 1.107207
C53 H56 1.106038
C57 H60 1.108026
C57 H59 1.104274
C57 H58 1.106683

Solvation input

CPCM Dielectric -0.01667985Eh

Parameters:

Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):

Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -1797.31028065 Eh
Nuclear Repulsion 3905.55609846 Eh
Electronic Energy -5702.86637911 Eh
One Electron Energy -10290.00218675 Eh
Two Electron Energy 4587.13580764 Eh
Potential Energy -3509.56047668 Eh
Kinetic Energy 1712.25019604 Eh
Virial Ratio 2.04967737
MP2 Energy -1800.03108211 Eh
Dispersion correction -0.059800540 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 49.25679 -48.96977 0.28703
y -78.65477 76.25290 -2.40187
z 23.32566 -24.69915 -1.37350
μ [Debye] 7.07051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1797.31028065 Eh
CPCM Dielectric -0.01667985 Eh
Nuclear Repulsion 3905.55609846 Eh
MP2 Energy -1800.03108211 Eh
Dispersion correction -0.059800540 Eh

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