GENERAL INFO

Title: /3p-sphos/3p-sphos-23-ts-c5-c6/3p-sphos-23-ts-c5-c6-orcasp 3p-sphos-23-ts-c5-c6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4054
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C36H48BO7PPd
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 O27 2.009109
Pd1 O2 2.109707
Pd1 P31 2.259493
Pd1 C10 2.174170
O2 B4 1.542017
O2 H3 0.981788
B4 O5 1.426436
B4 O7 1.531969
B4 O6 1.451041
O5 H29 0.971222
O6 H30 0.972815
O7 H9 0.980972
H8 C10 1.300874
C10 C12 1.435462
C10 C11 1.402575
C11 C15 1.424250
C11 H22 1.102536
C12 C13 1.383019
C12 H20 1.100681
C13 H21 1.102193
C13 C14 1.428377
C14 C19 1.423779
C14 C15 1.444680
C15 C16 1.426867
C16 C17 1.386877
C16 H25 1.101307
C17 C18 1.421608
C17 H26 1.100500
C18 H23 1.100666
C18 C19 1.388461
C19 H24 1.101398
O27 H28 0.982314
P31 C49 1.886866
P31 C66 1.848159
P31 C32 1.890652
C32 C46 1.538247
C32 H45 1.110115
C32 C33 1.539726
C33 C34 1.536764
C33 H43 1.106367
C33 H44 1.113472
C34 H36 1.113380
C34 C37 1.531734
C34 H35 1.110439
C37 C40 1.530870
C37 H38 1.110349
C37 H39 1.113595
C40 H41 1.111922
C40 H42 1.109974
C40 C46 1.534617
C46 H47 1.111704
C46 H48 1.105788
C49 H62 1.116349
C49 C50 1.542452
C49 C63 1.548059
C50 H60 1.105999
C50 C51 1.535073
C50 H61 1.109779
C51 H53 1.114910
C51 H52 1.110351
C51 C54 1.532602
C54 H56 1.112548
C54 H55 1.110552
C54 C57 1.531942
C57 C63 1.534247
C57 H59 1.110412
C57 H58 1.114176
C63 H65 1.105579
C63 H64 1.112365
C66 C67 1.413747
C66 C75 1.418295
C67 C68 1.399595
C67 H74 1.098276
C68 H69 1.100419
C68 C70 1.402585
C70 H71 1.100522
C70 C72 1.398831
C72 C75 1.411944
C72 H73 1.100170
C75 C76 1.493788
C76 C77 1.416262
C76 C89 1.415738
C77 O78 1.358188
C77 C83 1.412133
O78 C79 1.431471
C79 H82 1.105031
C79 H81 1.111328
C79 H80 1.112024
C83 C85 1.401429
C83 H84 1.096051
C85 H88 1.100692
C85 C86 1.402945
C86 C89 1.409654
C86 H87 1.096933
C89 O90 1.366820
O90 C91 1.415380
C91 H92 1.105558
C91 H94 1.113394
C91 H93 1.112260

Solvation input

CPCM Dielectric -0.01984649Eh

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 -2415.10590649 Eh
Nuclear Repulsion 7282.91362981 Eh
Electronic Energy -9698.01953630 Eh
One Electron Energy -17870.26964819 Eh
Two Electron Energy 8172.25011189 Eh
Potential Energy -4742.57653520 Eh
Kinetic Energy 2327.47062871 Eh
Virial Ratio 2.03765258
MP2 Energy -2418.98839983 Eh
Dispersion correction -0.091587087 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.88507 -27.99836 0.88671
y -103.17553 99.89019 -3.28534
z 38.68506 -36.68098 2.00408
μ [Debye] 10.03802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2415.10590649 Eh
CPCM Dielectric -0.01984649 Eh
Nuclear Repulsion 7282.91362981 Eh
MP2 Energy -2418.98839983 Eh
Dispersion correction -0.091587087 Eh

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