GENERAL INFO

Title: /3c-pipr3/3c-pipr3-15-t2/3c-pipr3-15-t2-orcasp 3c-pipr3-15-t2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5002
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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 2.211052
Pd1 C9 2.022955
Pd1 O2 1.978400
Pd1 P28 2.394848
O2 H3 0.978273
O4 H6 0.974436
O4 B7 1.408290
O5 B7 1.359469
O5 H27 0.992465
B7 O8 1.365847
O8 H26 0.973725
C9 C11 1.430852
C9 C10 1.395172
C10 H21 1.103342
C10 C14 1.428527
C11 H19 1.103267
C11 C12 1.388171
C12 H20 1.102415
C12 C13 1.425621
C13 C18 1.425586
C13 C14 1.442849
C14 C15 1.426527
C15 C16 1.387291
C15 H24 1.101620
C16 C17 1.421726
C16 H25 1.100901
C17 H22 1.100716
C17 C18 1.387475
C18 H23 1.101743
P28 C39 1.877748
P28 C49 1.891250
P28 C29 1.882894
C29 H38 1.112644
C29 C30 1.534194
C29 C34 1.535376
C30 H32 1.106709
C30 H31 1.110240
C30 H33 1.108413
C34 H35 1.106344
C34 H37 1.110086
C34 H36 1.108991
C39 C40 1.531134
C39 H48 1.109033
C39 C44 1.535240
C40 H41 1.109603
C40 H43 1.110335
C40 H42 1.109171
C44 H46 1.110326
C44 H47 1.107379
C44 H45 1.107824
C49 H58 1.113650
C49 C54 1.538069
C49 C50 1.535022
C50 H53 1.109965
C50 H51 1.110368
C50 H52 1.107026
C54 H56 1.106495
C54 H55 1.110086
C54 H57 1.110273

Solvation input

CPCM Dielectric -0.01472764Eh

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 -1534.58484350 Eh
Nuclear Repulsion 2947.04290136 Eh
Electronic Energy -4481.62774487 Eh
One Electron Energy -8018.79879223 Eh
Two Electron Energy 3537.17104736 Eh
Potential Energy -2984.98638033 Eh
Kinetic Energy 1450.40153683 Eh
Virial Ratio 2.05804138
MP2 Energy -1536.89990053 Eh
Dispersion correction -0.048816232 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.18921 -5.18858 2.00064
y -16.77826 17.89636 1.11810
z -16.52012 15.25736 -1.26276
μ [Debye] 6.65119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1534.5848435 Eh
CPCM Dielectric -0.01472764 Eh
Nuclear Repulsion 2947.04290136 Eh
MP2 Energy -1536.89990053 Eh
Dispersion correction -0.048816232 Eh

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