GENERAL INFO

Title: /ORCA_DLPNO/Acetone TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28190
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 1.283888
C1 O2 1.207828
O4 C5 1.410787
C5 C6 1.534069
C5 C7 1.531785
C5 C8 1.530780
C6 H10 1.094235
C6 H9 1.093323
C6 H11 1.093321
C7 H14 1.094548
C7 H12 1.093953
C7 H13 1.092434
C8 H16 1.094645
C8 H17 1.093699
C8 H15 1.092639
H18 N19 1.173408
N19 C20 1.334853
N19 C24 1.334574
C20 C21 1.381481
C20 H25 1.083294
C21 C22 1.390398
C21 H26 1.081856
C22 C23 1.390324
C22 H27 1.083553
C23 C24 1.381513
C23 H28 1.081854
C24 H29 1.083549

Solvation input

CPCM Dielectric -0.03632810Eh

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 -666.54074360 Eh
Nuclear Repulsion 859.25058553 Eh
Electronic Energy -1525.79132914 Eh
One Electron Energy -2615.90877734 Eh
Two Electron Energy 1090.11744821 Eh
Potential Energy -1332.31685521 Eh
Kinetic Energy 665.77611161 Eh
Virial Ratio 2.00114848
DLPNO-CCSD(T) CCSD Energy -669.14230209 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26388004
T1 diagnostic 0.016611489

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.11822 17.17196 5.05374
y 7.53940 -5.32035 2.21905
z 3.31139 -2.85050 0.46089
μ [Debye] 14.07819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.5407436 Eh
Final Single Point Energy -669.26388004
CPCM Dielectric -0.0363281 Eh
Nuclear Repulsion 859.25058553 Eh
DLPNO-CCSD(T) CCSD Energy -669.14230209 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26388004

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