GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne18-ts-et2-et3/3m-cyjohnphos-6cne18-ts-et2-et3-orcasp 3m_cyjohnphos_6cne18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5456
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H53BNO5PPd
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 C30 2.003539
Pd1 O2 1.996299
Pd1 P46 2.385815
O2 H3 0.977628
O4 H6 0.983831
O4 H5 0.976188
O7 H8 0.976340
O7 B9 1.379741
B9 O25 1.377615
B9 O15 1.368036
H10 C11 1.108136
C11 C17 1.524203
C11 H12 1.107312
C11 H13 1.105312
H14 C16 1.105397
O15 C17 1.465325
C16 H20 1.106942
C16 C17 1.529081
C16 H18 1.106901
C17 C23 1.589388
H19 C22 1.107783
H21 C22 1.107011
C22 H27 1.107435
C22 C23 1.530971
C23 C26 1.523428
C23 O25 1.466106
H24 C26 1.108046
C26 H29 1.107907
C26 H28 1.104956
C30 C32 1.431717
C30 C31 1.397652
C31 C35 1.424502
C31 H42 1.101361
C32 H40 1.101674
C32 C33 1.388749
C33 H41 1.102018
C33 C34 1.426295
C34 C39 1.419717
C34 C35 1.445149
C35 C36 1.429178
C36 H44 1.101228
C36 C37 1.382441
C37 C38 1.433731
C37 H45 1.099267
C38 C39 1.398976
C38 C102 1.432888
C39 H43 1.100327
P46 C81 1.858835
P46 C47 1.875683
P46 C64 1.866594
C47 H60 1.114283
C47 C61 1.543904
C47 C48 1.537174
C48 H58 1.111074
C48 C49 1.536943
C48 H59 1.109118
C49 C52 1.534638
C49 H50 1.110232
C49 H51 1.113974
C52 H54 1.113243
C52 C55 1.535024
C52 H53 1.110139
C55 C61 1.534553
C55 H56 1.110106
C55 H57 1.114908
C61 H62 1.109468
C61 H63 1.113934
C64 C66 1.536636
C64 C78 1.540741
C64 H65 1.111089
C66 C69 1.536296
C66 H68 1.110544
C66 H67 1.108550
C69 C72 1.534728
C69 H70 1.112542
C69 H71 1.110785
C72 C73 1.534257
C72 H76 1.114157
C72 H77 1.110563
C73 H75 1.110450
C73 C78 1.535266
C73 H74 1.112551
C78 H80 1.112797
C78 H79 1.108895
C81 C90 1.429803
C81 C82 1.414865
C82 C84 1.402535
C82 H83 1.098266
C84 C86 1.401043
C84 H85 1.100517
C86 H89 1.100341
C86 C87 1.400747
C87 C90 1.411489
C87 H88 1.100614
C90 C91 1.491922
C91 C92 1.412032
C91 C100 1.410885
C92 H99 1.101100
C92 C93 1.402341
C93 H94 1.100802
C93 C95 1.405153
C95 H96 1.100679
C95 C97 1.403121
C97 H98 1.099748
C97 C100 1.401875
C100 H101 1.100309
C102 N103 1.175085

Solvation input

CPCM Dielectric -0.02325453Eh

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 -2512.54756270 Eh
Nuclear Repulsion 7687.38638279 Eh
Electronic Energy -10199.93394548 Eh
One Electron Energy -18800.38103783 Eh
Two Electron Energy 8600.44709234 Eh
Potential Energy -4936.83709310 Eh
Kinetic Energy 2424.28953040 Eh
Virial Ratio 2.03640573
MP2 Energy -2516.65736886 Eh
Dispersion correction -0.095483072 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.79303 -5.88859 1.90443
y 58.56973 -53.87486 4.69488
z -25.44283 24.58138 -0.86145
μ [Debye] 13.06268

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2512.5475627 Eh
CPCM Dielectric -0.02325453 Eh
Nuclear Repulsion 7687.38638279 Eh
MP2 Energy -2516.65736886 Eh
Dispersion correction -0.095483072 Eh

Report data Creative Commons License
This HTML file Creative Commons License