GENERAL INFO

Title: /3h-ruphos/3h-ruphos-12-ts-rxt-t1 3h-ruphos-12-ts-rxt-t1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1151
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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 2.071098
Pd1 O2 1.968311
Pd1 P28 2.211050
O2 H3 0.978060
O4 B7 1.566862
O4 H6 0.988607
O5 B7 1.438136
O5 H26 0.973930
B7 O8 1.488753
B7 C9 1.628853
O8 H27 0.973272
C9 C10 1.395149
C9 C11 1.430109
C10 C14 1.424919
C10 H21 1.108353
C11 H19 1.101732
C11 C12 1.388667
C12 H20 1.102661
C12 C13 1.427919
C13 C18 1.425849
C13 C14 1.442263
C14 C15 1.425554
C15 H24 1.101587
C15 C16 1.387779
C16 H25 1.100944
C16 C17 1.422404
C17 C18 1.388615
C17 H22 1.100890
C18 H23 1.101850
P28 C63 1.840086
P28 C29 1.881532
P28 C46 1.876446
C29 C43 1.546364
C29 H42 1.116261
C29 C30 1.542639
C30 H41 1.110242
C30 H40 1.106971
C30 C31 1.535129
C31 H33 1.114423
C31 C34 1.532512
C31 H32 1.110442
C34 H36 1.113000
C34 C37 1.531871
C34 H35 1.110377
C37 H38 1.114231
C37 H39 1.109950
C37 C43 1.534498
C43 H44 1.112486
C43 H45 1.106350
C46 C60 1.539804
C46 H59 1.111989
C46 C47 1.539093
C47 H58 1.113556
C47 C48 1.537928
C47 H57 1.107463
C48 H50 1.113240
C48 H49 1.110311
C48 C51 1.531959
C51 H52 1.110381
C51 C54 1.532169
C51 H53 1.113599
C54 H55 1.113928
C54 H56 1.109858
C54 C60 1.534436
C60 H62 1.109045
C60 H61 1.111708
C63 C64 1.415703
C63 C72 1.417048
C64 H71 1.099217
C64 C65 1.398823
C65 H66 1.100348
C65 C67 1.403241
C67 C69 1.398190
C67 H68 1.100611
C69 C72 1.414326
C69 H70 1.100306
C72 C73 1.494940
C73 C74 1.415900
C73 C92 1.418072
C74 C86 1.403695
C74 O75 1.376219
O75 C76 1.455445
C76 H85 1.110963
C76 C77 1.524095
C76 C81 1.522103
C77 H79 1.108181
C77 H80 1.108089
C77 H78 1.109023
C81 H83 1.109707
C81 H82 1.109191
C81 H84 1.107770
C86 H87 1.096334
C86 C88 1.398317
C88 H91 1.099696
C88 C89 1.401314
C89 H90 1.096708
C89 C92 1.409251
C92 O93 1.366999
O93 C94 1.442877
C94 C95 1.523216
C94 C100 1.528485
C94 H99 1.113324
C95 H97 1.107645
C95 H98 1.106881
C95 H96 1.108727
C100 H102 1.107784
C100 H103 1.108313
C100 H101 1.109195

Solvation input

CPCM Dielectric -0.01963350Eh

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 -2495.58363399 Eh
Nuclear Repulsion 7991.40126289 Eh
Electronic Energy -10486.98489688 Eh
One Electron Energy -19390.52175491 Eh
Two Electron Energy 8903.53685803 Eh
Potential Energy -4903.07873006 Eh
Kinetic Energy 2407.49509607 Eh
Virial Ratio 2.03658929
MP2 Energy -2499.65810634 Eh
Dispersion correction -0.098880040 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.36528 30.20758 -2.15771
y 17.41069 -16.02435 1.38634
z -86.63584 83.89973 -2.73610
μ [Debye] 9.53221

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2495.58363399 Eh
CPCM Dielectric -0.0196335 Eh
Nuclear Repulsion 7991.40126289 Eh
MP2 Energy -2499.65810634 Eh
Dispersion correction -0.098880040 Eh

Report data Creative Commons License
This HTML file Creative Commons License