GENERAL INFO

Title: /3j-brettphos/3j-brettphos-36-ts-rxt-yb 3j-brettphos-36-ts-rxt-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1072
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C45H66BO7PPd
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 O8 2.135635
Pd1 O2 1.994812
Pd1 P31 2.241125
O2 H3 0.978077
O4 H6 0.978799
O4 B7 1.501153
O5 B7 1.470317
O5 H26 0.971589
B7 O8 1.534144
B7 C9 1.617625
O8 H27 0.976734
C9 C11 1.429822
C9 C10 1.395755
C10 C14 1.426080
C10 H21 1.104877
C11 H19 1.101339
C11 C12 1.387255
C12 C13 1.426524
C12 H20 1.102225
C13 C18 1.425981
C13 C14 1.443408
C14 C15 1.426545
C15 H24 1.101746
C15 C16 1.387116
C16 H25 1.100832
C16 C17 1.422149
C17 C18 1.387356
C17 H22 1.100752
C18 H23 1.101697
O28 H30 0.995006
O28 H29 0.987585
P31 C32 1.880370
P31 C95 1.888679
P31 C49 1.862962
C32 C46 1.544893
C32 H45 1.110983
C32 C33 1.543363
C33 H44 1.107895
C33 H43 1.105801
C33 C34 1.534471
C34 C37 1.533488
C34 H36 1.115271
C34 H35 1.110813
C37 H39 1.112484
C37 C40 1.532971
C37 H38 1.110807
C40 H41 1.114523
C40 C46 1.535928
C40 H42 1.110393
C46 H47 1.108862
C46 H48 1.105624
C49 C50 1.431135
C49 C56 1.417536
C50 C51 1.400584
C50 O117 1.365294
C51 H52 1.097284
C51 C53 1.400328
C53 C55 1.399820
C53 H54 1.097544
C55 O112 1.366028
C55 C56 1.430816
C56 C57 1.505337
C57 C84 1.418524
C57 C58 1.427076
C58 C69 1.403095
C58 C59 1.526453
C59 C64 1.538392
C59 H68 1.110180
C59 C60 1.539800
C60 H63 1.109599
C60 H62 1.104620
C60 H61 1.110035
C64 H65 1.110077
C64 H66 1.109045
C64 H67 1.109887
C69 H70 1.099629
C69 C71 1.409929
C71 C72 1.523195
C71 C82 1.403211
C72 C78 1.530372
C72 C74 1.540625
C72 H73 1.111039
C74 H77 1.109262
C74 H75 1.110339
C74 H76 1.108044
C78 H79 1.110694
C78 H81 1.107743
C78 H80 1.107675
C82 H83 1.098620
C82 C84 1.410265
C84 C85 1.524439
C85 C87 1.539267
C85 C91 1.537287
C85 H86 1.108021
C87 H88 1.110043
C87 H90 1.106660
C87 H89 1.109733
C91 H92 1.108106
C91 H94 1.109213
C91 H93 1.108903
C95 C96 1.539625
C95 H108 1.112306
C95 C109 1.539790
C96 H97 1.112419
C96 C99 1.534855
C96 H98 1.104409
C99 H101 1.112338
C99 H100 1.110249
C99 C102 1.532030
C102 C105 1.532725
C102 H104 1.110476
C102 H103 1.113796
C105 C109 1.536294
C105 H106 1.110686
C105 H107 1.112590
C109 H110 1.109084
C109 H111 1.108651
O112 C113 1.412332
C113 H115 1.105549
C113 H116 1.113801
C113 H114 1.113689
O117 C118 1.413008
C118 H119 1.113058
C118 H120 1.112718
C118 H121 1.105931

Solvation input

CPCM Dielectric -0.01805358Eh

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 -2767.69332015 Eh
Nuclear Repulsion 9628.72898687 Eh
Electronic Energy -12396.42230702 Eh
One Electron Energy -23030.02628823 Eh
Two Electron Energy 10633.60398121 Eh
Potential Energy -5446.25889786 Eh
Kinetic Energy 2678.56557771 Eh
Virial Ratio 2.03327443
MP2 Energy -2772.30283352 Eh
Dispersion correction -0.114011241 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.96804 -0.74383 -2.71187
y 90.80905 -88.64749 2.16157
z 82.88119 -81.16323 1.71796
μ [Debye] 9.83712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2767.69332015 Eh
CPCM Dielectric -0.01805358 Eh
Nuclear Repulsion 9628.72898687 Eh
MP2 Energy -2772.30283352 Eh
Dispersion correction -0.114011241 Eh

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