GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne15-ts-et1-et2/3m-cyjohnphos-6cne15-ts-et1-et2-orcasp 3m_cyjohnphos_6cne15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5462
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H51BNO4PPd
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 1.988718
Pd1 C83 2.142746
Pd1 O17 2.094717
Pd1 P27 2.285917
O2 H3 0.977228
H4 C8 1.108116
H5 C7 1.105537
H6 C7 1.108616
C7 H11 1.108241
C7 C14 1.528083
C8 H9 1.107653
C8 H10 1.107489
C8 C13 1.536264
H12 C15 1.105354
C13 O23 1.444416
C13 C15 1.526753
C13 C14 1.587445
C14 O18 1.445948
C14 C22 1.535330
C15 H24 1.107996
C15 H16 1.108735
O17 B21 1.472745
O17 H19 0.984211
O18 B21 1.417645
H20 C22 1.107769
B21 O23 1.410580
C22 H26 1.105417
C22 H25 1.107543
P27 C58 1.861116
P27 C34 1.849228
P27 C75 1.867234
H28 C29 1.100278
C29 C32 1.400506
C29 C31 1.401659
H30 C31 1.097484
C31 C34 1.411204
C32 H33 1.100333
C32 C35 1.401248
C34 C36 1.425847
C35 C36 1.409848
C35 H37 1.100768
C36 C38 1.494025
C38 C45 1.410591
C38 C39 1.411917
C39 C41 1.407302
C39 H40 1.100824
C41 C46 1.406458
C41 H48 1.101770
H42 C44 1.100513
H43 C45 1.100663
C44 C46 1.404244
C44 C45 1.403772
C46 H47 1.100437
H49 C52 1.110065
H50 C53 1.108521
H51 C53 1.110631
C52 C53 1.534477
C52 H54 1.112913
C52 C55 1.534213
C53 C58 1.543441
C55 H56 1.113732
C55 H57 1.110226
C55 C60 1.534048
C58 H59 1.113506
C58 C61 1.538617
C60 H64 1.110381
C60 C61 1.536426
C60 H63 1.113490
C61 H65 1.109187
C61 H62 1.111674
H66 C69 1.110385
H67 C70 1.109049
H68 C70 1.110186
C69 H71 1.113289
C69 C72 1.534505
C69 C70 1.536566
C70 C75 1.537649
C72 C77 1.534125
C72 H74 1.110226
C72 H73 1.113652
C75 H76 1.112389
C75 C78 1.539956
C77 H80 1.113167
C77 H81 1.109995
C77 C78 1.535045
C78 H79 1.111736
C78 H82 1.108493
C83 C84 1.400618
C83 C85 1.437709
C84 H95 1.102263
C84 C88 1.423238
C85 H93 1.100171
C85 C86 1.384010
C86 H94 1.101621
C86 C87 1.429968
C87 C88 1.443677
C87 C92 1.418907
C88 C89 1.426858
C89 H97 1.101127
C89 C90 1.382803
C90 H98 1.099029
C90 C91 1.432314
C91 C92 1.399548
C91 C99 1.433513
C92 H96 1.100085
C99 N100 1.174739

Solvation input

CPCM Dielectric -0.02125482Eh

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
N 1.8900

Total SCF energy

Value Units
Total Energy -2436.27469722 Eh
Nuclear Repulsion 7426.66789378 Eh
Electronic Energy -9862.94259100 Eh
One Electron Energy -18173.85670820 Eh
Two Electron Energy 8310.91411720 Eh
Potential Energy -4784.34899755 Eh
Kinetic Energy 2348.07430032 Eh
Virial Ratio 2.03756286
MP2 Energy -2440.27021197 Eh
Dispersion correction -0.094185847 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.08898 20.11134 -3.97765
y 32.10168 -30.84053 1.26114
z 42.46497 -40.11085 2.35412
μ [Debye] 12.17785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.27469722 Eh
CPCM Dielectric -0.02125482 Eh
Nuclear Repulsion 7426.66789378 Eh
MP2 Energy -2440.27021197 Eh
Dispersion correction -0.094185847 Eh

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