GENERAL INFO

Title: /3f-davephos/3f-davephos-04-ts-c1-c2 3f-davephos-04-ts-c1-c2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1232
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H47BNO4PPd
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 O2 2.021776
Pd1 P28 2.239924
Pd1 C9 2.194497
Pd1 O4 2.118116
O2 H3 0.979681
O4 B7 1.507108
O4 H6 0.979541
O5 H27 0.973044
O5 B7 1.425810
B7 C9 1.864721
B7 O8 1.419549
O8 H26 0.971641
C9 C11 1.438808
C9 C10 1.405783
C10 H21 1.103668
C10 C14 1.425740
C11 H19 1.100136
C11 C12 1.382327
C12 C13 1.429730
C12 H20 1.102179
C13 C14 1.443725
C13 C18 1.423917
C14 C15 1.426174
C15 H24 1.101771
C15 C16 1.387575
C16 C17 1.421118
C16 H25 1.100418
C17 C18 1.389270
C17 H22 1.100621
C18 H23 1.101347
P28 C63 1.855956
P28 C46 1.872049
P28 C29 1.889208
C29 H42 1.110104
C29 C30 1.539645
C29 C43 1.540268
C30 H31 1.108511
C30 H41 1.111293
C30 C32 1.536542
C32 H34 1.113210
C32 H33 1.110390
C32 C35 1.531940
C35 H36 1.110239
C35 H37 1.113677
C35 C38 1.531300
C38 H39 1.109669
C38 H40 1.109981
C38 C43 1.535098
C43 H44 1.112112
C43 H45 1.107514
C46 H59 1.113115
C46 C60 1.539428
C46 C47 1.541400
C47 H48 1.110405
C47 C49 1.534453
C47 H58 1.113293
C49 H50 1.110187
C49 H51 1.114164
C49 C52 1.532999
C52 H53 1.110422
C52 H54 1.112711
C52 C55 1.533474
C55 C60 1.534474
C55 H57 1.110266
C55 H56 1.114495
C60 H61 1.109476
C60 H62 1.109371
C63 C64 1.416900
C63 C72 1.423303
C64 C66 1.398452
C64 H65 1.098617
C66 H67 1.100343
C66 C68 1.403241
C68 C70 1.396649
C68 H69 1.100635
C70 C72 1.416541
C70 H71 1.099545
C72 C73 1.491008
C73 C74 1.436039
C73 C90 1.406157
C74 N75 1.398120
C74 C84 1.420486
N75 C76 1.459531
N75 C80 1.445930
C76 H78 1.112633
C76 H77 1.106006
C76 H79 1.113714
C80 H83 1.109763
C80 H82 1.107761
C80 H81 1.119460
C84 H85 1.098294
C84 C86 1.400592
C86 H89 1.100749
C86 C87 1.400500
C87 H88 1.099901
C87 C90 1.403036
C90 H91 1.097034

Solvation input

CPCM Dielectric -0.01792189Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2243.92898721 Eh
Nuclear Repulsion 6630.16796958 Eh
Electronic Energy -8874.09695679 Eh
One Electron Energy -16328.43142369 Eh
Two Electron Energy 7454.33446690 Eh
Potential Energy -4400.64700364 Eh
Kinetic Energy 2156.71801643 Eh
Virial Ratio 2.04043689
MP2 Energy -2247.57557758 Eh
Dispersion correction -0.090246112 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.64188 7.50344 -0.13844
y -115.92877 113.21305 -2.71572
z 24.40750 -24.37996 0.02754
μ [Debye] 6.91214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.92898721 Eh
CPCM Dielectric -0.01792189 Eh
Nuclear Repulsion 6630.16796958 Eh
MP2 Energy -2247.57557758 Eh
Dispersion correction -0.090246112 Eh

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