Title: /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6omee02_ts_ecrxt_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5408
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O15 2.141144
Pd1 O25 2.004485
Pd1 P27 2.240977
H2 C6 1.108094
H3 C5 1.105920
H4 C5 1.109291
C5 C12 1.529518
C5 H9 1.107941
C6 H7 1.108272
C6 H8 1.108671
C6 C11 1.538923
H10 C13 1.108771
C11 C12 1.586308
C11 O21 1.434485
C11 C13 1.528892
C12 C20 1.539032
C12 O16 1.428704
C13 H14 1.109501
C13 H22 1.105685
O15 H17 0.976704
O15 B19 1.551921
O16 B19 1.447150
H18 C20 1.108592
B19 C62 1.627422
B19 O21 1.499607
C20 H24 1.107203
C20 H23 1.107383
O25 H26 0.979897
P27 C78 1.852392
P27 C28 1.857820
P27 C46 1.858701
C28 C39 1.539355
C28 H61 1.113236
C28 C29 1.534296
C29 C30 1.536422
C29 H31 1.109326
C29 H32 1.112684
C30 H35 1.110436
C30 H34 1.112947
C30 C33 1.533773
C33 H37 1.110158
C33 C36 1.534089
C33 H38 1.113611
C36 H40 1.112638
C36 C39 1.534795
C36 H41 1.110166
C39 H42 1.110072
C39 H43 1.112914
C44 H58 1.110153
C44 C53 1.532133
C44 C45 1.531457
C44 H59 1.112765
C45 H48 1.112797
C45 C46 1.539805
C45 H47 1.107122
C46 C49 1.540173
C46 H60 1.108959
C49 C50 1.534935
C49 H51 1.109620
C49 H52 1.110007
C50 C53 1.533329
C50 H54 1.113968
C50 H55 1.110296
C53 H57 1.113291
C53 H56 1.110491
C62 C64 1.434296
C62 C63 1.401037
C63 H74 1.100538
C63 C67 1.422129
C64 H72 1.101187
C64 C65 1.386154
C65 H73 1.102181
C65 C66 1.428356
C66 C67 1.440255
C66 C71 1.425413
C67 C68 1.427035
C68 H76 1.101167
C68 C69 1.382963
C69 C70 1.428339
C69 H77 1.099869
C70 C71 1.394860
C70 O99 1.363703
C71 H75 1.098651
C78 C79 1.424952
C78 C97 1.416422
C79 C91 1.413463
C79 C80 1.497387
C80 C81 1.410416
C80 C89 1.410617
C81 C82 1.403327
C81 H88 1.098607
C82 C84 1.404169
C82 H83 1.100705
C84 C86 1.403877
C84 H85 1.100523
C86 H87 1.100773
C86 C89 1.402694
C89 H90 1.099590
C91 H92 1.100584
C91 C93 1.400305
C93 H94 1.100619
C93 C95 1.401437
C95 H96 1.100102
C95 C97 1.399412
C97 H98 1.101101
O99 C100 1.414158
C100 H103 1.105870
C100 H101 1.113917
C100 H102 1.113342

Solvation input

CPCM Dielectric -0.01794397Eh

Parameters:

Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):

Pd 2.0200
H 1.2000
C 1.8500
O 2.2940
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2458.49336558 Eh
Nuclear Repulsion 7852.19719790 Eh
Electronic Energy -10310.69056348 Eh
One Electron Energy -19058.70772353 Eh
Two Electron Energy 8748.01716005 Eh
Potential Energy -4828.94546708 Eh
Kinetic Energy 2370.45210150 Eh
Virial Ratio 2.03714113
MP2 Energy -2462.52801644 Eh
Dispersion correction -0.099983116 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x -49.24520 46.76307 -2.48213
y 33.92947 -33.92967 -0.00020
z 111.63821 -110.06916 1.56905
μ [Debye] 7.46393

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.49336558 Eh
CPCM Dielectric -0.01794397 Eh
Nuclear Repulsion 7852.1971979 Eh
MP2 Energy -2462.52801644 Eh
Dispersion correction -0.099983116 Eh

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