GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-30-ts-t2-xb/3y-me4tbuxphos-30-ts-t2-xb-orcasp 3y-me4tbuxphos-30-ts-t2-xb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3346
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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 2.029981
Pd1 C4 2.014564
Pd1 P28 2.452135
O2 H3 0.978127
C4 C6 1.435714
C4 C5 1.387632
C5 H16 1.097019
C5 C9 1.430159
C6 H14 1.101480
C6 C7 1.390732
C7 H15 1.102574
C7 C8 1.427351
C8 C13 1.424349
C8 C9 1.441033
C9 C10 1.426121
C10 C11 1.387613
C10 H19 1.101792
C11 H20 1.100854
C11 C12 1.421195
C12 H17 1.100585
C12 C13 1.387985
C13 H18 1.101518
O21 B23 1.367042
O21 H22 0.982587
B23 O26 1.382475
B23 O24 1.384249
O24 H25 0.973889
O26 H27 0.981384
P28 C90 1.952475
P28 C77 1.934332
P28 C29 1.882223
C29 C75 1.422225
C29 C30 1.431110
C30 C69 1.422574
C30 C31 1.512444
C31 C58 1.436158
C31 C32 1.441399
C32 C43 1.408608
C32 C33 1.537117
C33 C39 1.541492
C33 H38 1.107449
C33 C34 1.538431
C34 H35 1.108210
C34 H36 1.105089
C34 H37 1.108597
C39 H41 1.103306
C39 H42 1.109237
C39 H40 1.109821
C43 H44 1.100839
C43 C45 1.409966
C45 C56 1.399267
C45 C46 1.520804
C46 C47 1.537799
C46 H51 1.112528
C46 C52 1.538399
C47 H49 1.108624
C47 H48 1.109841
C47 H50 1.109244
C52 H53 1.109159
C52 H55 1.107295
C52 H54 1.108276
C56 H57 1.101366
C56 C58 1.412585
C58 C59 1.533273
C59 C65 1.542694
C59 C61 1.538024
C59 H60 1.107528
C61 H64 1.110312
C61 H63 1.107889
C61 H62 1.109215
C65 H67 1.109945
C65 H68 1.108939
C65 H66 1.102507
C69 C71 1.420246
C69 C70 1.513235
C70 H105 1.102636
C70 H104 1.109133
C70 H103 1.109513
C71 C74 1.509883
C71 C72 1.411758
C72 C73 1.511031
C72 C75 1.420997
C73 H111 1.109770
C73 H110 1.110690
C73 H109 1.102884
C74 H106 1.107621
C74 H108 1.112136
C74 H107 1.103635
C75 C76 1.502780
C76 H114 1.094542
C76 H113 1.107263
C76 H112 1.111992
C77 C78 1.541311
C77 C86 1.533991
C77 C82 1.539529
C78 H80 1.106396
C78 H79 1.111438
C78 H81 1.108147
C82 H84 1.105272
C82 H83 1.111093
C82 H85 1.109190
C86 H89 1.106299
C86 H87 1.111338
C86 H88 1.105459
C90 C95 1.546654
C90 C99 1.540280
C90 C91 1.534546
C91 H94 1.105012
C91 H92 1.110970
C91 H93 1.107390
C95 H98 1.106680
C95 H96 1.111576
C95 H97 1.109061
C99 H102 1.104910
C99 H101 1.104449
C99 H100 1.110887

Solvation input

CPCM Dielectric -0.01747409Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2465.29148125 Eh
Nuclear Repulsion 8361.16788770 Eh
Electronic Energy -10826.45936895 Eh
One Electron Energy -20081.47783621 Eh
Two Electron Energy 9255.01846726 Eh
Potential Energy -4842.41444633 Eh
Kinetic Energy 2377.12296509 Eh
Virial Ratio 2.03709043
MP2 Energy -2469.46185149 Eh
Dispersion correction -0.112289111 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 53.76883 -51.61146 2.15737
y 102.80191 -100.47486 2.32704
z -15.55267 15.52262 -0.03006
μ [Debye] 8.06607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2465.29148125 Eh
CPCM Dielectric -0.01747409 Eh
Nuclear Repulsion 8361.1678877 Eh
MP2 Energy -2469.46185149 Eh
Dispersion correction -0.112289111 Eh

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