GENERAL INFO

Title: /3c-pipr3/3c-pipr3-16-t2-h2o/3c-pipr3-16-t2-h2o-orcasp 3c-pipr3-16-t2-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5000
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 C12 2.025932
Pd1 O2 1.988879
Pd1 O7 2.199783
Pd1 P31 2.382370
O2 H3 0.977090
O4 H6 0.981822
O4 H5 0.986172
O7 H8 1.030758
O7 B9 1.391497
B9 O11 1.368772
B9 O10 1.380799
O10 H29 0.973789
O11 H30 0.984056
C12 C13 1.395631
C12 C14 1.434579
C13 C17 1.429745
C13 H24 1.103057
C14 H22 1.102519
C14 C15 1.392151
C15 H23 1.102508
C15 C16 1.427054
C16 C21 1.425600
C16 C17 1.443161
C17 C18 1.426781
C18 H27 1.101758
C18 C19 1.387255
C19 C20 1.421842
C19 H28 1.100880
C20 C21 1.387360
C20 H25 1.100570
C21 H26 1.101600
P31 C42 1.877925
P31 C52 1.892499
P31 C32 1.881797
C32 H41 1.112687
C32 C37 1.534868
C32 C33 1.534560
C33 H35 1.108774
C33 H36 1.110064
C33 H34 1.107035
C37 H39 1.108147
C37 H40 1.110212
C37 H38 1.106159
C42 C43 1.530741
C42 H51 1.110016
C42 C47 1.535033
C43 H46 1.110401
C43 H44 1.109759
C43 H45 1.108889
C47 H49 1.108483
C47 H48 1.110000
C47 H50 1.108219
C52 H61 1.113747
C52 C57 1.537848
C52 C53 1.535419
C53 H56 1.110162
C53 H55 1.106962
C53 H54 1.110004
C57 H59 1.110228
C57 H60 1.110381
C57 H58 1.107029

Solvation input

CPCM Dielectric -0.01242610Eh

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 -1610.84445312 Eh
Nuclear Repulsion 3217.28734584 Eh
Electronic Energy -4828.13179896 Eh
One Electron Energy -8663.73298466 Eh
Two Electron Energy 3835.60118570 Eh
Potential Energy -3137.28483034 Eh
Kinetic Energy 1526.44037722 Eh
Virial Ratio 2.05529471
MP2 Energy -1613.2844818 Eh
Dispersion correction -0.051804709 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.98393 -2.90017 1.08375
y -23.69841 22.56570 -1.13271
z 7.00253 -6.48672 0.51581
μ [Debye] 4.19482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1610.84445312 Eh
CPCM Dielectric -0.0124261 Eh
Nuclear Repulsion 3217.28734584 Eh
MP2 Energy -1613.2844818 Eh
Dispersion correction -0.051804709 Eh

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