GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee04-ts-ec1-ec2/3m-cyjohnphos-6omee04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6omee04_ts_ec1_ec2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5404
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 O17 2.143402
Pd1 C83 2.143226
Pd1 P27 2.239562
Pd1 O2 2.020777
O2 H3 0.979498
H4 C8 1.108065
H5 C7 1.108881
H6 C7 1.108100
C7 H11 1.105440
C7 C14 1.528966
C8 H10 1.107336
C8 H9 1.108190
C8 C13 1.536341
H12 C15 1.108359
C13 O23 1.441713
C13 C15 1.527307
C13 C14 1.588522
C14 O18 1.439998
C14 C22 1.536360
C15 H24 1.108823
C15 H16 1.105559
O17 H19 0.976248
O17 B21 1.475519
O18 B21 1.419629
H20 C22 1.107749
B21 O23 1.422651
C22 H26 1.108019
C22 H25 1.105540
P27 C75 1.868590
P27 C34 1.855095
P27 C58 1.864700
H28 C29 1.100517
C29 C31 1.401296
C29 C32 1.400960
H30 C31 1.096810
C31 C34 1.411589
C32 C35 1.401247
C32 H33 1.100479
C34 C36 1.424592
C35 H37 1.100542
C35 C36 1.410346
C36 C38 1.496143
C38 C45 1.409344
C38 C39 1.411784
C39 H40 1.100924
C39 C41 1.404550
C41 H48 1.100349
C41 C46 1.403839
H42 C44 1.100659
H43 C45 1.100424
C44 C45 1.403534
C44 C46 1.404898
C46 H47 1.100721
H49 C52 1.110363
H50 C53 1.106937
H51 C53 1.112320
C52 H54 1.112343
C52 C55 1.533767
C52 C53 1.535006
C53 C58 1.539013
C55 H57 1.110538
C55 H56 1.114053
C55 C60 1.534324
C58 H59 1.111429
C58 C61 1.536417
C60 H64 1.110607
C60 C61 1.536981
C60 H63 1.113306
C61 H65 1.109133
C61 H62 1.110955
H66 C69 1.110413
H67 C70 1.107922
H68 C70 1.110809
C69 C70 1.536454
C69 H71 1.113696
C69 C72 1.533686
C70 C75 1.541729
C72 C77 1.533594
C72 H73 1.113520
C72 H74 1.110373
C75 C78 1.543554
C75 H76 1.114632
C77 C78 1.534502
C77 H81 1.110418
C77 H80 1.111717
C78 H82 1.107650
C78 H79 1.109877
C83 C84 1.403867
C83 C85 1.439711
C84 C88 1.421626
C84 H95 1.103543
C85 C86 1.382203
C85 H93 1.099594
C86 H94 1.101569
C86 C87 1.432055
C87 C92 1.415239
C87 C88 1.445748
C88 C89 1.423259
C89 C90 1.387530
C89 H97 1.101277
C90 H98 1.097911
C90 C91 1.427460
C91 C92 1.398562
C91 O99 1.360528
C92 H96 1.100013
O99 C100 1.415317
C100 H103 1.105786
C100 H101 1.113195
C100 H102 1.113026

Solvation input

CPCM Dielectric -0.01818958Eh

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 -2458.49142217 Eh
Nuclear Repulsion 7805.86180178 Eh
Electronic Energy -10264.35322395 Eh
One Electron Energy -18967.24189825 Eh
Two Electron Energy 8702.88867430 Eh
Potential Energy -4828.83921600 Eh
Kinetic Energy 2370.34779383 Eh
Virial Ratio 2.03718595
MP2 Energy -2462.53401912 Eh
Dispersion correction -0.099704344 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.00202 25.12960 -0.87241
y -73.55159 71.43737 -2.11423
z -83.19521 82.02120 -1.17401
μ [Debye] 6.53462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.49142217 Eh
CPCM Dielectric -0.01818958 Eh
Nuclear Repulsion 7805.86180178 Eh
MP2 Energy -2462.53401912 Eh
Dispersion correction -0.099704344 Eh

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