GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee16-et2/3m-cyjohnphos-6omee16-et2-orcasp 3m_cyjohnphos_6omee16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5386
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O2 1.983231
Pd1 C83 2.020796
Pd1 O17 2.222073
Pd1 P27 2.374417
O2 H3 0.977626
H4 C8 1.108280
H5 C7 1.107953
H6 C7 1.107283
C7 H11 1.107521
C7 C14 1.532337
C8 H9 1.105445
C8 C13 1.524532
C8 H10 1.107601
H12 C15 1.107103
C13 C15 1.530281
C13 C14 1.589669
C13 O23 1.463478
C14 O18 1.458789
C14 C22 1.524729
C15 H16 1.107134
C15 H24 1.106098
O17 H19 0.986426
O17 B21 1.384704
O18 B21 1.368734
H20 C22 1.108424
B21 O23 1.372382
C22 H26 1.105320
C22 H25 1.107777
P27 C75 1.870410
P27 C34 1.851822
P27 C58 1.875748
H28 C29 1.100538
C29 C32 1.400736
C29 C31 1.401983
H30 C31 1.097776
C31 C34 1.411574
C32 C35 1.401449
C32 H33 1.100385
C34 C36 1.424576
C35 C36 1.409788
C35 H37 1.100910
C36 C38 1.495568
C38 C39 1.410969
C38 C45 1.412920
C39 C41 1.403535
C39 H40 1.100740
C41 H48 1.100318
C41 C46 1.405628
H42 C44 1.100247
H43 C45 1.100077
C44 C46 1.407253
C44 C45 1.408207
C46 H47 1.100317
H49 C52 1.110557
H50 C53 1.108665
H51 C53 1.111848
C52 C53 1.534936
C52 H54 1.113874
C52 C55 1.534488
C53 C58 1.540178
C55 H56 1.113650
C55 H57 1.110509
C55 C60 1.535007
C58 C61 1.536465
C58 H59 1.112181
C60 H64 1.110547
C60 H63 1.113876
C60 C61 1.537134
C61 H65 1.109597
C61 H62 1.110232
H66 C69 1.110687
H67 C70 1.109068
H68 C70 1.111411
C69 H71 1.113708
C69 C70 1.536163
C69 C72 1.533739
C70 C75 1.539259
C72 H73 1.113915
C72 H74 1.110567
C72 C77 1.533756
C75 H76 1.114194
C75 C78 1.544128
C77 H81 1.110408
C77 H80 1.113245
C77 C78 1.534516
C78 H82 1.108762
C78 H79 1.111347
C83 C84 1.394149
C83 C85 1.431543
C84 C88 1.428585
C84 H95 1.102601
C85 H93 1.101919
C85 C86 1.388617
C86 C87 1.427823
C86 H94 1.102184
C87 C92 1.419363
C87 C88 1.444985
C88 C89 1.423489
C89 C90 1.389039
C89 H97 1.101687
C90 H98 1.098306
C90 C91 1.426740
C91 O99 1.366762
C91 C92 1.395042
C92 H96 1.100265
O99 C100 1.411887
C100 H103 1.113943
C100 H101 1.114201
C100 H102 1.106303

Solvation input

CPCM Dielectric -0.02098221Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2458.52140454 Eh
Nuclear Repulsion 7554.52056800 Eh
Electronic Energy -10013.04197253 Eh
One Electron Energy -18464.26747857 Eh
Two Electron Energy 8451.22550604 Eh
Potential Energy -4828.89998355 Eh
Kinetic Energy 2370.37857902 Eh
Virial Ratio 2.03718513
MP2 Energy -2462.54860131 Eh
Dispersion correction -0.094780575 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.15424 -14.85830 -0.70407
y 81.53816 -80.03760 1.50056
z -68.15942 65.39945 -2.75997
μ [Debye] 8.18319

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.52140454 Eh
CPCM Dielectric -0.02098221 Eh
Nuclear Repulsion 7554.520568 Eh
MP2 Energy -2462.54860131 Eh
Dispersion correction -0.094780575 Eh

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