GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne16-et2/3m-cyjohnphos-6cne16-et2-orcasp 3m_cyjohnphos_6cne16_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5460
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 O17 2.218591
Pd1 O2 1.982791
Pd1 C83 2.018968
Pd1 P27 2.373849
O2 H3 0.977166
H4 C8 1.108205
H5 C7 1.107924
H6 C7 1.107153
C7 H11 1.107470
C7 C14 1.532035
C8 C13 1.524074
C8 H10 1.107532
C8 H9 1.105362
H12 C15 1.107014
C13 C15 1.530567
C13 C14 1.588923
C13 O23 1.464629
C14 C22 1.524434
C14 O18 1.460388
C15 H24 1.106238
C15 H16 1.107142
O17 H19 0.986752
O17 B21 1.385140
O18 B21 1.368427
H20 C22 1.108277
B21 O23 1.371722
C22 H26 1.105206
C22 H25 1.107689
P27 C75 1.869268
P27 C34 1.851034
P27 C58 1.874762
H28 C29 1.100466
C29 C32 1.400680
C29 C31 1.401939
H30 C31 1.097724
C31 C34 1.411507
C32 C35 1.401450
C32 H33 1.100342
C34 C36 1.424439
C35 C36 1.409736
C35 H37 1.100850
C36 C38 1.495712
C38 C39 1.410985
C38 C45 1.412721
C39 C41 1.403495
C39 H40 1.100668
C41 H48 1.100274
C41 C46 1.405601
H42 C44 1.100309
H43 C45 1.100101
C44 C46 1.407362
C44 C45 1.408120
C46 H47 1.100267
H49 C52 1.110473
H50 C53 1.108697
H51 C53 1.111775
C52 C55 1.534446
C52 C53 1.534999
C52 H54 1.113928
C53 C58 1.540168
C55 H56 1.113565
C55 H57 1.110391
C55 C60 1.534966
C58 C61 1.536553
C58 H59 1.112067
C60 H64 1.110422
C60 H63 1.113861
C60 C61 1.537115
C61 H65 1.109599
C61 H62 1.110149
H66 C69 1.110568
H67 C70 1.108996
H68 C70 1.111374
C69 C72 1.533706
C69 H71 1.113648
C69 C70 1.536157
C70 C75 1.539382
C72 C77 1.533728
C72 H73 1.113865
C72 H74 1.110413
C75 H76 1.114130
C75 C78 1.544205
C77 H81 1.110337
C77 H80 1.113167
C77 C78 1.534587
C78 H79 1.111245
C78 H82 1.108509
C83 C84 1.397231
C83 C85 1.431303
C84 C88 1.424772
C84 H95 1.102232
C85 C86 1.388408
C85 H93 1.101582
C86 C87 1.426281
C86 H94 1.102040
C87 C92 1.419664
C87 C88 1.444653
C88 C89 1.428765
C89 C90 1.382554
C89 H97 1.101244
C90 H98 1.099244
C90 C91 1.433479
C91 C99 1.432923
C91 C92 1.398989
C92 H96 1.100331
C99 N100 1.175056

Solvation input

CPCM Dielectric -0.02300976Eh

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 -2436.30357661 Eh
Nuclear Repulsion 7437.53438568 Eh
Electronic Energy -9873.83796229 Eh
One Electron Energy -18195.47552386 Eh
Two Electron Energy 8321.63756157 Eh
Potential Energy -4784.47210988 Eh
Kinetic Energy 2348.16853327 Eh
Virial Ratio 2.03753353
MP2 Energy -2440.29179633 Eh
Dispersion correction -0.094178089 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.06056 11.18513 -3.87543
y 78.54800 -77.61167 0.93633
z -76.17293 72.93983 -3.23309
μ [Debye] 13.04727

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.30357661 Eh
CPCM Dielectric -0.02300976 Eh
Nuclear Repulsion 7437.53438568 Eh
MP2 Energy -2440.29179633 Eh
Dispersion correction -0.094178089 Eh

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