GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-13-t1 9f-pcpr3-13-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/393
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C19H26BO4PPd
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 2.099875
Pd1 C10 2.366072
Pd1 O2 1.983084
Pd1 C9 2.300700
Pd1 P28 2.288248
O2 H3 0.979719
O4 B7 1.581246
O4 H6 0.977775
O5 B7 1.449164
O5 H26 0.971881
B7 O8 1.440661
B7 C9 1.649246
O8 H27 0.973540
C9 C10 1.418085
C9 C11 1.442102
C10 C14 1.440323
C10 H21 1.104237
C11 C12 1.379500
C11 H19 1.100261
C12 H20 1.102159
C12 C13 1.436632
C13 C18 1.423414
C13 C14 1.439667
C14 C15 1.420146
C15 H24 1.101158
C15 C16 1.390391
C16 H25 1.100512
C16 C17 1.417894
C17 C18 1.389867
C17 H22 1.100525
C18 H23 1.101333
P28 C45 1.822208
P28 C37 1.820953
P28 C29 1.819242
C29 C31 1.511685
C29 H30 1.103109
C29 C34 1.514107
C31 H33 1.101447
C31 H32 1.100793
C31 C34 1.508419
C34 H35 1.101272
C34 H36 1.102514
C37 H44 1.104315
C37 C38 1.516950
C37 C41 1.519482
C38 H40 1.101119
C38 C41 1.503596
C38 H39 1.103619
C41 H42 1.105444
C41 H43 1.101515
C45 C46 1.516854
C45 H49 1.104959
C45 C50 1.516633
C46 H48 1.101105
C46 H47 1.101979
C46 C50 1.503918
C50 H51 1.100540
C50 H52 1.100822

Solvation input

CPCM Dielectric -0.01438581Eh

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 -1530.93951488 Eh
Nuclear Repulsion 2949.29658268 Eh
Electronic Energy -4480.23609756 Eh
One Electron Energy -8020.02648208 Eh
Two Electron Energy 3539.79038452 Eh
Potential Energy -2977.75116297 Eh
Kinetic Energy 1446.81164809 Eh
Virial Ratio 2.05814708
MP2 Energy -1533.21042684 Eh
Dispersion correction -0.046512024 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.86059 -4.96121 0.89938
y -0.42891 1.64442 1.21552
z -28.07421 27.70718 -0.36703
μ [Debye] 3.95499

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1530.93951488 Eh
CPCM Dielectric -0.01438581 Eh
Nuclear Repulsion 2949.29658268 Eh
MP2 Energy -1533.21042684 Eh
Dispersion correction -0.046512024 Eh

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