GENERAL INFO

Title: /3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-orcasp 3aa-adbrettphos-99-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5088
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H61O2P
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
P1 C2 1.908466
P1 C27 1.936447
P1 C52 1.880186
C2 C3 1.544604
C2 C21 1.550599
C2 C24 1.549292
C3 C6 1.544926
C3 H5 1.108044
C3 H4 1.105766
C6 C18 1.539142
C6 H7 1.111669
C6 C8 1.540451
C8 H10 1.111685
C8 H9 1.111872
C8 C11 1.540718
C11 C21 1.541702
C11 H12 1.111314
C11 C13 1.539173
C13 H16 1.111686
C13 H17 1.111310
C13 C14 1.539059
C14 H15 1.111217
C14 C24 1.541465
C14 C18 1.539035
C18 H20 1.111829
C18 H19 1.111615
C21 H22 1.109339
C21 H23 1.111739
C24 H25 1.108838
C24 H26 1.111162
C27 C28 1.549062
C27 C49 1.546308
C27 C46 1.558156
C28 H30 1.106955
C28 H29 1.110281
C28 C31 1.541652
C31 H32 1.111482
C31 C33 1.539147
C31 C43 1.539866
C33 C36 1.539416
C33 H35 1.111727
C33 H34 1.111557
C36 H37 1.111292
C36 C38 1.539071
C36 C46 1.542172
C38 C39 1.539120
C38 H42 1.111627
C38 H41 1.111803
C39 C49 1.544971
C39 H40 1.111706
C39 C43 1.539751
C43 H44 1.112079
C43 H45 1.111754
C46 H48 1.110036
C46 H47 1.108564
C49 H51 1.108835
C49 H50 1.103593
C52 C102 1.425915
C52 C53 1.425387
C53 C92 1.424559
C53 C54 1.506667
C54 C81 1.419417
C54 C55 1.425811
C55 C71 1.529427
C55 C56 1.406225
C56 C58 1.404310
C56 H57 1.100586
C58 C59 1.521965
C58 C69 1.402602
C59 C60 1.538496
C59 C65 1.537665
C59 H64 1.112280
C60 H62 1.110029
C60 H63 1.109826
C60 H61 1.108356
C65 H68 1.109937
C65 H67 1.109695
C65 H66 1.108365
C69 C81 1.405520
C69 H70 1.101331
C71 C77 1.537932
C71 H76 1.110773
C71 C72 1.541988
C72 H74 1.109900
C72 H73 1.110284
C72 H75 1.103668
C77 H78 1.109551
C77 H79 1.109100
C77 H80 1.105467
C81 C82 1.522135
C82 C88 1.533861
C82 C83 1.540241
C82 H87 1.108831
C83 H84 1.106776
C83 H86 1.110121
C83 H85 1.110418
C88 H91 1.107792
C88 H89 1.109676
C88 H90 1.109716
C92 O93 1.371437
C92 C98 1.400755
O93 C94 1.413083
C94 H96 1.113902
C94 H95 1.113539
C94 H97 1.105775
C98 H101 1.097659
C98 C99 1.401700
C99 C102 1.402983
C99 H100 1.097630
C102 O103 1.367374
O103 C104 1.411458
C104 H107 1.113239
C104 H105 1.113728
C104 H106 1.106505

Solvation input

CPCM Dielectric -0.01218939Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
P 2.1200
C 1.8500
H 1.2000
O 2.2940

Total SCF energy

Value Units
Total Energy -2161.02262938 Eh
Nuclear Repulsion 6882.88028443 Eh
Electronic Energy -9043.90291381 Eh
One Electron Energy -16659.61484892 Eh
Two Electron Energy 7615.71193511 Eh
Potential Energy -4313.70901968 Eh
Kinetic Energy 2152.68639030 Eh
Virial Ratio 2.00387248
MP2 Energy -2164.59349462 Eh
Dispersion correction -0.093450848 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.21702 -6.90931 -0.69229
y 7.76560 -8.48219 -0.71659
z -8.05088 9.42823 1.37735
μ [Debye] 4.32096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2161.02262938 Eh
CPCM Dielectric -0.01218939 Eh
Nuclear Repulsion 6882.88028443 Eh
MP2 Energy -2164.59349462 Eh
Dispersion correction -0.093450848 Eh

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