GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-27-ts-t2-xa 3o-tbubrettphos-27-ts-t2-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/815
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H60BO6PPd
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 C9 2.003235
Pd1 O2 1.998143
Pd1 P28 2.450867
O2 H3 0.978884
O4 B6 1.385016
O4 H5 0.973625
B6 O7 1.378598
B6 O8 1.369598
O7 H26 0.973595
O8 H27 0.996257
C9 C11 1.426138
C9 C10 1.390267
C10 H21 1.098367
C10 C14 1.426639
C11 H19 1.100693
C11 C12 1.389167
C12 C13 1.425404
C12 H20 1.102165
C13 C18 1.425845
C13 C14 1.443131
C14 C15 1.427363
C15 C16 1.387102
C15 H24 1.102017
C16 H25 1.100849
C16 C17 1.422248
C17 C18 1.387441
C17 H22 1.100651
C18 H23 1.101637
P28 C42 1.935538
P28 C29 1.928545
P28 C55 1.883015
C29 C38 1.536326
C29 C30 1.539329
C29 C34 1.533461
C30 H32 1.105844
C30 H33 1.110665
C30 H31 1.104884
C34 H36 1.111830
C34 H37 1.107101
C34 H35 1.104193
C38 H41 1.106394
C38 H39 1.111332
C38 H40 1.110955
C42 C43 1.536753
C42 C51 1.545745
C42 C47 1.537332
C43 H45 1.107793
C43 H46 1.110923
C43 H44 1.105591
C47 H48 1.099823
C47 H50 1.106174
C47 H49 1.111048
C51 H53 1.106284
C51 H54 1.111262
C51 H52 1.106242
C55 C99 1.429542
C55 C56 1.425960
C56 C57 1.507888
C56 C95 1.430702
C57 C84 1.428645
C57 C58 1.424255
C58 C69 1.409715
C58 C59 1.529346
C59 C65 1.541743
C59 C60 1.536801
C59 H64 1.110216
C60 H63 1.109718
C60 H61 1.109057
C60 H62 1.105127
C65 H68 1.104011
C65 H66 1.109887
C65 H67 1.109936
C69 H70 1.098667
C69 C71 1.401412
C71 C82 1.406658
C71 C72 1.525808
C72 H81 1.114808
C72 C73 1.540644
C72 C77 1.531843
C73 H75 1.109308
C73 H74 1.106872
C73 H76 1.108239
C77 H79 1.108360
C77 H78 1.109670
C77 H80 1.108753
C82 H83 1.101424
C82 C84 1.402480
C84 C85 1.527416
C85 C86 1.541741
C85 C90 1.535859
C85 H94 1.107921
C86 H87 1.105341
C86 H88 1.109725
C86 H89 1.110244
C90 H91 1.109195
C90 H93 1.107805
C90 H92 1.110050
C95 O96 1.368294
C95 C97 1.399002
O96 C107 1.413387
C97 C98 1.398588
C97 H101 1.097437
C98 H102 1.097137
C98 C99 1.401153
C99 O100 1.362313
O100 C103 1.412529
C103 H104 1.112955
C103 H106 1.106479
C103 H105 1.112699
C107 H109 1.113550
C107 H108 1.113556
C107 H110 1.105635

Solvation input

CPCM Dielectric -0.01978064Eh

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 -2537.05503539 Eh
Nuclear Repulsion 8366.38752191 Eh
Electronic Energy -10903.44255729 Eh
One Electron Energy -20195.71921661 Eh
Two Electron Energy 9292.27665932 Eh
Potential Energy -4985.86375029 Eh
Kinetic Energy 2448.80871491 Eh
Virial Ratio 2.03603643
MP2 Energy -2541.26055384 Eh
Dispersion correction -0.106356630 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.54101 -48.32144 3.21957
y 70.63014 -70.12916 0.50098
z 35.23274 -33.37805 1.85469
μ [Debye] 9.52970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2537.05503539 Eh
CPCM Dielectric -0.01978064 Eh
Nuclear Repulsion 8366.38752191 Eh
MP2 Energy -2541.26055384 Eh
Dispersion correction -0.106356630 Eh

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