GENERAL INFO

Title: /ORCA_DLPNO/Acetone Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28191
Program: Orca 4.0.1.2 - RELEASE
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 O3 1.351816
C1 O2 1.192003
C1 H18 1.102145
O3 O4 1.422276
O4 C5 1.455582
C5 C7 1.523792
C5 C8 1.523365
C5 C6 1.523321
C6 H11 1.092746
C6 H9 1.092736
C6 H10 1.092272
C7 H14 1.093071
C7 H12 1.092859
C7 H13 1.092058
C8 H17 1.093302
C8 H16 1.092931
C8 H15 1.091753
N19 C24 1.335223
N19 C20 1.334992
C20 C21 1.389045
C20 H25 1.086130
C21 C22 1.388644
C21 H26 1.083471
C22 C23 1.388753
C22 H27 1.084287
C23 C24 1.388727
C23 H28 1.083400
C24 H29 1.086405

Solvation input

CPCM Dielectric -0.01781686Eh

Parameters:
Epsilon 20.4930
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2220
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.62769410 Eh
Nuclear Repulsion 874.25669419 Eh
Electronic Energy -1540.88438829 Eh
One Electron Energy -2645.17319068 Eh
Two Electron Energy 1104.28880239 Eh
Potential Energy -1332.48622810 Eh
Kinetic Energy 665.85853400 Eh
Virial Ratio 2.00115514
DLPNO-CCSD(T) CCSD Energy -669.196419 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.3078863
T1 diagnostic 0.012306777

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.15611 -9.54942 -1.39331
y -10.74305 8.69061 -2.05244
z 4.61702 -4.02784 0.58919
μ [Debye] 6.48082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.6276941 Eh
Final Single Point Energy -669.30788631
CPCM Dielectric -0.01781686 Eh
Nuclear Repulsion 874.25669419 Eh
DLPNO-CCSD(T) CCSD Energy -669.196419 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.3078863

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