GENERAL INFO

Title: /3r-xphos/3r-xphos-36-ts-rxt-yb/3r-xphos-36-ts-rxt-yb-orcasp 3r-xphos-36-ts-rxt-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3934
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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 P31 2.231631
Pd1 O2 1.994541
Pd1 O8 2.136109
O2 H3 0.978228
O4 B7 1.503180
O4 H6 0.978387
O5 H26 0.971654
O5 B7 1.470477
B7 O8 1.534499
B7 C9 1.616826
O8 H27 0.976675
C9 C11 1.429810
C9 C10 1.395869
C10 H21 1.104944
C10 C14 1.426062
C11 H19 1.101288
C11 C12 1.387303
C12 H20 1.102187
C12 C13 1.426509
C13 C14 1.443418
C13 C18 1.425980
C14 C15 1.426525
C15 C16 1.387106
C15 H24 1.101727
C16 H25 1.100792
C16 C17 1.422162
C17 C18 1.387304
C17 H22 1.100713
C18 H23 1.101650
O28 H29 0.997108
O28 H30 0.985977
P31 C49 1.850371
P31 C32 1.879848
P31 C97 1.889635
C32 C46 1.546787
C32 H45 1.116924
C32 C33 1.544190
C33 H44 1.108167
C33 C34 1.534894
C33 H43 1.106509
C34 H36 1.114847
C34 H35 1.110459
C34 C37 1.533043
C37 H38 1.110563
C37 H39 1.112455
C37 C40 1.532428
C40 H41 1.114374
C40 H42 1.110230
C40 C46 1.534731
C46 H47 1.109688
C46 H48 1.105336
C49 C58 1.420340
C49 C50 1.416640
C50 C51 1.398425
C50 H57 1.098305
C51 H52 1.100238
C51 C53 1.401587
C53 H54 1.100454
C53 C55 1.398654
C55 H56 1.100344
C55 C58 1.417097
C58 C59 1.504477
C59 C86 1.418244
C59 C60 1.426028
C60 C71 1.403705
C60 C61 1.525959
C61 C62 1.539436
C61 H70 1.110647
C61 C66 1.537780
C62 H63 1.106293
C62 H64 1.109555
C62 H65 1.110081
C66 H68 1.109211
C66 H69 1.109754
C66 H67 1.109955
C71 H72 1.099839
C71 C73 1.410150
C73 C74 1.522926
C73 C84 1.403791
C74 C76 1.540560
C74 C80 1.530305
C74 H75 1.110774
C76 H78 1.108098
C76 H77 1.110259
C76 H79 1.109171
C80 H81 1.110655
C80 H83 1.107698
C80 H82 1.107863
C84 C86 1.410570
C84 H85 1.098600
C86 C87 1.524895
C87 C93 1.537683
C87 C89 1.538483
C87 H88 1.108509
C89 H90 1.109840
C89 H92 1.107816
C89 H91 1.109721
C93 H96 1.109155
C93 H94 1.108478
C93 H95 1.108969
C97 C98 1.540267
C97 H110 1.112369
C97 C111 1.540007
C98 C101 1.534857
C98 H100 1.105002
C98 H99 1.112204
C101 H103 1.112746
C101 H102 1.110036
C101 C104 1.531770
C104 C107 1.532091
C104 H106 1.110324
C104 H105 1.113646
C107 H109 1.112874
C107 H108 1.110375
C107 C111 1.537227
C111 H112 1.113186
C111 H113 1.107286

Solvation input

CPCM Dielectric -0.01620099Eh

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 -2539.25085777 Eh
Nuclear Repulsion 8392.76670883 Eh
Electronic Energy -10932.01756660 Eh
One Electron Energy -20246.86315005 Eh
Two Electron Energy 9314.84558345 Eh
Potential Energy -4990.11978651 Eh
Kinetic Energy 2450.86892874 Eh
Virial Ratio 2.03606147
MP2 Energy -2543.48784228 Eh
Dispersion correction -0.106695644 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.39130 -30.84749 -1.45618
y 51.08946 -50.20776 0.88170
z 98.85955 -96.94920 1.91035
μ [Debye] 6.50389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2539.25085777 Eh
CPCM Dielectric -0.01620099 Eh
Nuclear Repulsion 8392.76670883 Eh
MP2 Energy -2543.48784228 Eh
Dispersion correction -0.106695644 Eh

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