GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-27-ts-t2-xa 3n-tbuxphos-27-ts-t2-xa-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/871
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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 1.997118
Pd1 O2 1.997025
Pd1 P28 2.428130
O2 H3 0.978338
O4 H5 0.973804
O4 B6 1.386035
B6 O7 1.377779
B6 O8 1.369141
O7 H26 0.973594
O8 H27 0.995905
C9 C11 1.424494
C9 C10 1.390164
C10 H21 1.100130
C10 C14 1.426549
C11 H19 1.101106
C11 C12 1.389636
C12 C13 1.425493
C12 H20 1.102085
C13 C18 1.425965
C13 C14 1.443511
C14 C15 1.427333
C15 H24 1.101945
C15 C16 1.387006
C16 H25 1.100789
C16 C17 1.422257
C17 C18 1.387287
C17 H22 1.100589
C18 H23 1.101570
P28 C29 1.927491
P28 C42 1.924634
P28 C55 1.864335
C29 C38 1.538203
C29 C30 1.539279
C29 C34 1.535239
C30 H33 1.105565
C30 H32 1.110693
C30 H31 1.106718
C34 H36 1.111380
C34 H37 1.106451
C34 H35 1.106172
C38 H41 1.106557
C38 H39 1.111366
C38 H40 1.109889
C42 C43 1.537822
C42 C51 1.543780
C42 C47 1.536291
C43 H46 1.105930
C43 H45 1.110792
C43 H44 1.107842
C47 H49 1.106496
C47 H48 1.106580
C47 H50 1.111155
C51 H53 1.107222
C51 H54 1.105203
C51 H52 1.111189
C55 C56 1.427490
C55 C98 1.416228
C56 C57 1.506086
C56 C95 1.416257
C57 C84 1.426090
C57 C58 1.422050
C58 C69 1.410005
C58 C59 1.527562
C59 C60 1.535303
C59 H64 1.109979
C59 C65 1.540819
C60 H63 1.108895
C60 H62 1.109474
C60 H61 1.106609
C65 H66 1.109792
C65 H68 1.107089
C65 H67 1.109691
C69 H70 1.098615
C69 C71 1.402401
C71 C82 1.406518
C71 C72 1.526027
C72 C77 1.531677
C72 H81 1.114728
C72 C73 1.540869
C73 H74 1.109226
C73 H76 1.106816
C73 H75 1.108076
C77 H79 1.108738
C77 H80 1.109529
C77 H78 1.108307
C82 H83 1.101274
C82 C84 1.402674
C84 C85 1.526006
C85 C86 1.540912
C85 C90 1.535767
C85 H94 1.107764
C86 H87 1.107316
C86 H88 1.109748
C86 H89 1.109964
C90 H93 1.109085
C90 H92 1.107823
C90 H91 1.109904
C95 H101 1.100199
C95 C96 1.398417
C96 H99 1.100581
C96 C97 1.400859
C97 H100 1.100442
C97 C98 1.399288
C98 H102 1.095553

Solvation input

CPCM Dielectric -0.01811175Eh

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 -2308.61930554 Eh
Nuclear Repulsion 7222.01811985 Eh
Electronic Energy -9530.63742539 Eh
One Electron Energy -17595.92772231 Eh
Two Electron Energy 8065.29029692 Eh
Potential Energy -4529.74398233 Eh
Kinetic Energy 2221.12467679 Eh
Virial Ratio 2.03939204
MP2 Energy -2312.4505504 Eh
Dispersion correction -0.098913503 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.99312 -24.28957 1.70355
y 63.76248 -63.89823 -0.13575
z 37.60945 -35.99236 1.61708
μ [Debye] 5.98024

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2308.61930554 Eh
CPCM Dielectric -0.01811175 Eh
Nuclear Repulsion 7222.01811985 Eh
MP2 Energy -2312.4505504 Eh
Dispersion correction -0.098913503 Eh

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