GENERAL INFO

Title: /3g-sphos/3g-sphos-04-ts-c1-c2 3g-sphos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1194
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H46BO6PPd
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 2.106480
Pd1 O2 2.014017
Pd1 P28 2.246662
Pd1 C9 2.241825
O2 H3 0.982751
O4 H6 0.977409
O4 B7 1.537748
O5 B7 1.427784
O5 H26 0.973736
B7 O8 1.431931
B7 C9 1.766807
O8 H27 0.972566
C9 C11 1.443956
C9 C10 1.404003
C10 H21 1.100812
C10 C14 1.425375
C11 C12 1.382751
C11 H19 1.100979
C12 C13 1.430966
C12 H20 1.101917
C13 C18 1.423220
C13 C14 1.442716
C14 C15 1.425716
C15 H24 1.101416
C15 C16 1.388725
C16 C17 1.420590
C16 H25 1.100562
C17 C18 1.389795
C17 H22 1.100674
C18 H23 1.101359
P28 C29 1.884657
P28 C63 1.850313
P28 C46 1.889150
C29 H42 1.116153
C29 C30 1.542458
C29 C43 1.548159
C30 C31 1.535479
C30 H41 1.107647
C30 H40 1.105517
C31 H32 1.110406
C31 C34 1.532865
C31 H33 1.114774
C34 H36 1.112712
C34 H35 1.110577
C34 C37 1.532239
C37 H38 1.114128
C37 C43 1.534296
C37 H39 1.110404
C43 H44 1.112473
C43 H45 1.105555
C46 H59 1.111746
C46 C47 1.539794
C46 C60 1.537234
C47 C48 1.536581
C47 H58 1.113718
C47 H57 1.106298
C48 H50 1.112816
C48 H49 1.110645
C48 C51 1.531542
C51 C54 1.531089
C51 H53 1.113745
C51 H52 1.110372
C54 H56 1.109752
C54 H55 1.110539
C54 C60 1.534110
C60 H62 1.106194
C60 H61 1.112105
C63 C72 1.420038
C63 C64 1.412478
C64 H71 1.098064
C64 C65 1.400350
C65 H66 1.100457
C65 C67 1.401705
C67 H68 1.100468
C67 C69 1.399666
C69 H70 1.100336
C69 C72 1.411293
C72 C73 1.496281
C73 C86 1.417359
C73 C74 1.416404
C74 C80 1.412311
C74 O75 1.360543
O75 C76 1.427863
C76 H78 1.110003
C76 H77 1.111475
C76 H79 1.104948
C80 H81 1.096813
C80 C82 1.401804
C82 C83 1.401151
C82 H85 1.100302
C83 C86 1.410371
C83 H84 1.096968
C86 O87 1.363907
O87 C88 1.416058
C88 H91 1.112201
C88 H90 1.105366
C88 H89 1.112407

Solvation input

CPCM Dielectric -0.01979632Eh

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 -2338.84348964 Eh
Nuclear Repulsion 7033.98811317 Eh
Electronic Energy -9372.83160281 Eh
One Electron Energy -17267.90680368 Eh
Two Electron Energy 7895.07520086 Eh
Potential Energy -4590.32278724 Eh
Kinetic Energy 2251.47929760 Eh
Virial Ratio 2.03880302
MP2 Energy -2342.6027367 Eh
Dispersion correction -0.091142195 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.28307 38.07814 -0.20493
y -87.30893 85.45773 -1.85121
z -88.90437 86.28734 -2.61703
μ [Debye] 8.16460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2338.84348964 Eh
CPCM Dielectric -0.01979632 Eh
Nuclear Repulsion 7033.98811317 Eh
MP2 Energy -2342.6027367 Eh
Dispersion correction -0.091142195 Eh

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