GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-25-ts-t5-t6/3y-me4tbuxphos-25-ts-t5-t6-orcasp 3y-me4tbuxphos-25-ts-t5-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3356
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 O27 1.995160
Pd1 C10 2.185040
Pd1 O2 2.148221
Pd1 P31 2.440283
O2 B4 1.519742
O2 H3 0.983315
B4 O5 1.429873
B4 O7 1.558803
B4 O6 1.428445
O5 H30 0.972288
O6 H29 0.971444
O7 H9 0.978366
O7 H8 1.233092
H8 C10 1.392093
C10 C12 1.440688
C10 C11 1.402805
C11 H22 1.101628
C11 C15 1.424466
C12 H20 1.101061
C12 C13 1.384783
C13 C14 1.429002
C13 H21 1.101963
C14 C19 1.424349
C14 C15 1.444199
C15 C16 1.426760
C16 C17 1.386826
C16 H25 1.101589
C17 C18 1.421737
C17 H26 1.100607
C18 H23 1.100724
C18 C19 1.388377
C19 H24 1.101399
O27 H28 0.976751
P31 C58 1.909513
P31 C32 1.972414
P31 C45 1.939371
C32 C37 1.548201
C32 C33 1.545397
C32 C41 1.538195
C33 H34 1.110330
C33 H36 1.105437
C33 H35 1.103292
C37 H40 1.103728
C37 H39 1.111736
C37 H38 1.106706
C41 H44 1.107093
C41 H43 1.111304
C41 H42 1.105943
C45 C46 1.541556
C45 C54 1.540082
C45 C50 1.536652
C46 H49 1.111203
C46 H47 1.107884
C46 H48 1.106604
C50 H51 1.105624
C50 H53 1.111058
C50 H52 1.103358
C54 H56 1.111112
C54 H55 1.108552
C54 H57 1.105789
C58 C113 1.426146
C58 C59 1.434524
C59 C60 1.504846
C59 C98 1.424498
C60 C61 1.430424
C60 C87 1.428967
C61 C62 1.412413
C61 C77 1.536213
C62 H76 1.101774
C62 C63 1.403721
C63 C64 1.521790
C63 C74 1.405718
C64 H69 1.112642
C64 C70 1.536860
C64 C65 1.539310
C65 H66 1.108480
C65 H67 1.110033
C65 H68 1.109569
C70 H73 1.109203
C70 H72 1.107035
C70 H71 1.110196
C74 H75 1.098616
C74 C87 1.407348
C77 H86 1.108198
C77 C78 1.541443
C77 C82 1.536982
C78 H80 1.109302
C78 H81 1.109996
C78 H79 1.103586
C82 H85 1.106770
C82 H83 1.110793
C82 H84 1.108688
C87 C88 1.531195
C88 C89 1.539851
C88 C94 1.531971
C88 H93 1.105829
C89 H91 1.103596
C89 H92 1.109439
C89 H90 1.108922
C94 H97 1.107742
C94 H95 1.103144
C94 H96 1.110928
C98 C99 1.515193
C98 C103 1.418379
C99 H101 1.108334
C99 H100 1.102013
C99 H102 1.109652
C103 C104 1.509299
C103 C108 1.410536
C104 H106 1.103706
C104 H105 1.107616
C104 H107 1.112058
C108 C109 1.511163
C108 C113 1.421863
C109 H111 1.102771
C109 H110 1.110418
C109 H112 1.109987
C113 C114 1.501224
C114 H116 1.091624
C114 H117 1.106934
C114 H115 1.111752

Solvation input

CPCM Dielectric -0.01692550Eh

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 -2541.52098176 Eh
Nuclear Repulsion 8745.59998889 Eh
Electronic Energy -11287.12097065 Eh
One Electron Energy -20955.58557884 Eh
Two Electron Energy 9668.46460819 Eh
Potential Energy -4994.50792940 Eh
Kinetic Energy 2452.98694764 Eh
Virial Ratio 2.03609234
MP2 Energy -2545.81651265 Eh
Dispersion correction -0.113684637 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 115.20966 -113.26729 1.94237
y -17.40228 17.64680 0.24453
z -21.17779 20.93853 -0.23926
μ [Debye] 5.01311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.52098176 Eh
CPCM Dielectric -0.0169255 Eh
Nuclear Repulsion 8745.59998889 Eh
MP2 Energy -2545.81651265 Eh
Dispersion correction -0.113684637 Eh

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