GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-orcasp 3m_cyjohnphos_6cne01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5484
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 1.975848
Pd1 O17 2.197020
Pd1 O23 2.155363
Pd1 P27 2.229139
O2 H3 0.980471
H4 C8 1.107226
H5 C7 1.107611
H6 C7 1.105520
C7 H11 1.108931
C7 C14 1.530625
C8 H10 1.106646
C8 H9 1.107693
C8 C13 1.532459
H12 C15 1.108859
C13 C15 1.527164
C13 O23 1.454220
C13 C14 1.584951
C14 O18 1.424831
C14 C22 1.539399
C15 H24 1.108482
C15 H16 1.105017
O17 H19 0.976957
O17 B21 1.518655
O18 B21 1.444926
H20 C22 1.107159
B21 O23 1.552316
B21 C83 1.618501
C22 H25 1.105617
C22 H26 1.108114
P27 C75 1.868500
P27 C34 1.850656
P27 C58 1.866879
H28 C29 1.100252
C29 C31 1.401618
C29 C32 1.400708
H30 C31 1.097492
C31 C34 1.411469
C32 C35 1.400930
C32 H33 1.100506
C34 C36 1.427625
C35 H37 1.099935
C35 C36 1.410421
C36 C38 1.492557
C38 C45 1.411313
C38 C39 1.411131
C39 H40 1.099001
C39 C41 1.402845
C41 H48 1.100886
C41 C46 1.404368
H42 C44 1.100569
H43 C45 1.100832
C44 C45 1.403015
C44 C46 1.404397
C46 H47 1.100473
H49 C52 1.109819
H50 C53 1.109831
H51 C53 1.108534
C52 C53 1.534313
C52 C55 1.534756
C52 H54 1.113839
C53 C58 1.543102
C55 H57 1.109947
C55 C60 1.534371
C55 H56 1.113250
C58 H59 1.113919
C58 C61 1.538914
C60 H64 1.110040
C60 H63 1.113737
C60 C61 1.536701
C61 H62 1.110826
C61 H65 1.108690
H66 C69 1.110425
H67 C70 1.107572
H68 C70 1.110157
C69 C70 1.536509
C69 H71 1.112444
C69 C72 1.533822
C70 C75 1.539887
C72 H73 1.113833
C72 C77 1.533472
C72 H74 1.110234
C75 H76 1.110861
C75 C78 1.540618
C77 H80 1.113002
C77 C78 1.535080
C77 H81 1.110041
C78 H82 1.107491
C78 H79 1.111735
C83 C84 1.395089
C83 C85 1.431242
C84 C88 1.423099
C84 H95 1.102224
C85 C86 1.385916
C85 H93 1.100931
C86 C87 1.426677
C86 H94 1.101767
C87 C88 1.443064
C87 C92 1.420019
C88 C89 1.427019
C89 H97 1.100136
C89 C90 1.382581
C90 H98 1.099411
C90 C91 1.433170
C91 C92 1.398669
C91 C99 1.433178
C92 H96 1.100208
C99 N100 1.175000

Solvation input

CPCM Dielectric -0.02415831Eh

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 -2436.28753330 Eh
Nuclear Repulsion 7680.69203900 Eh
Electronic Energy -10116.97957230 Eh
One Electron Energy -18680.95399834 Eh
Two Electron Energy 8563.97442604 Eh
Potential Energy -4784.45368034 Eh
Kinetic Energy 2348.16614704 Eh
Virial Ratio 2.03752775
MP2 Energy -2440.28452384 Eh
Dispersion correction -0.099027428 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.55473 -21.64287 4.91185
y -31.13488 31.61497 0.48009
z 106.37390 -105.85824 0.51566
μ [Debye] 12.61272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2436.2875333 Eh
CPCM Dielectric -0.02415831 Eh
Nuclear Repulsion 7680.692039 Eh
MP2 Energy -2440.28452384 Eh
Dispersion correction -0.099027428 Eh

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