GENERAL INFO

Title: /3c-pipr3/3c-pipr3-24-t5/3c-pipr3-24-t5-orcasp 3c-pipr3-24-t5-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4984
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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 C10 2.063214
Pd1 O27 1.986484
Pd1 O2 2.171746
Pd1 P31 2.362000
O2 B4 1.489314
O2 H3 0.976077
B4 O7 1.664101
B4 O5 1.410839
B4 O6 1.426959
O5 H30 0.971654
O6 H29 0.971315
O7 H9 0.981419
O7 H8 1.020169
C10 C11 1.399589
C10 C12 1.437597
C11 C15 1.427644
C11 H22 1.103825
C12 H20 1.102337
C12 C13 1.387109
C13 H21 1.102409
C13 C14 1.425899
C14 C15 1.442588
C14 C19 1.425358
C15 C16 1.426331
C16 H25 1.101567
C16 C17 1.387008
C17 C18 1.421798
C17 H26 1.100771
C18 H23 1.100683
C18 C19 1.387452
C19 H24 1.101552
O27 H28 0.977459
P31 C32 1.882488
P31 C52 1.878356
P31 C42 1.869664
C32 C33 1.534025
C32 H41 1.112973
C32 C37 1.533142
C33 H35 1.107609
C33 H36 1.108337
C33 H34 1.111315
C37 H38 1.107218
C37 H39 1.107732
C37 H40 1.110773
C42 C43 1.531000
C42 C47 1.535129
C42 H51 1.111410
C43 H45 1.110552
C43 H46 1.109232
C43 H44 1.108576
C47 H48 1.107509
C47 H49 1.109983
C47 H50 1.107643
C52 H61 1.111812
C52 C53 1.534818
C52 C57 1.535708
C53 H56 1.109816
C53 H55 1.107803
C53 H54 1.109922
C57 H60 1.108920
C57 H58 1.109851
C57 H59 1.110514

Solvation input

CPCM Dielectric -0.01476084Eh

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 -1610.82850794 Eh
Nuclear Repulsion 3197.23090552 Eh
Electronic Energy -4808.05941346 Eh
One Electron Energy -8623.94103479 Eh
Two Electron Energy 3815.88162133 Eh
Potential Energy -3137.22751541 Eh
Kinetic Energy 1526.39900747 Eh
Virial Ratio 2.05531286
MP2 Energy -1613.26767905 Eh
Dispersion correction -0.051073992 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.08761 -15.15574 1.93188
y -9.71818 9.34684 -0.37134
z -12.20779 11.74215 -0.46564
μ [Debye] 5.13850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1610.82850794 Eh
CPCM Dielectric -0.01476084 Eh
Nuclear Repulsion 3197.23090552 Eh
MP2 Energy -1613.26767905 Eh
Dispersion correction -0.051073992 Eh

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