GENERAL INFO

Title: /ORCA_DLPNO/p_Isopropyltoluene TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28124
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 1.251837
C1 O2 1.201471
O4 C5 1.395089
C5 C6 1.537729
C5 C7 1.535055
C5 C8 1.534103
C6 H10 1.095014
C6 H9 1.092992
C6 H11 1.092793
C7 H14 1.095376
C7 H12 1.093601
C7 H13 1.092875
C8 H16 1.095197
C8 H17 1.094094
C8 H15 1.092429
H18 N19 1.193385
N19 C20 1.333503
N19 C24 1.332879
C20 C21 1.381885
C20 H25 1.083407
C21 C22 1.389932
C21 H26 1.081819
C22 C23 1.389900
C22 H27 1.083544
C23 C24 1.381896
C23 H28 1.081857
C24 H29 1.083760

Solvation input

CPCM Dielectric -0.01854702Eh

Parameters:
Epsilon 2.2322
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.51333482 Eh
Nuclear Repulsion 857.31068024 Eh
Electronic Energy -1523.82401506 Eh
One Electron Energy -2611.61622322 Eh
Two Electron Energy 1087.79220816 Eh
Potential Energy -1332.30928781 Eh
Kinetic Energy 665.79595299 Eh
Virial Ratio 2.00107748
DLPNO-CCSD(T) CCSD Energy -669.12600165 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.2517043
T1 diagnostic 0.016803804

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.49666 17.73567 5.23901
y 7.23146 -5.48484 1.74662
z 3.68845 -3.12441 0.56405
μ [Debye] 14.11009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.51333482 Eh
Final Single Point Energy -669.2517043
CPCM Dielectric -0.01854702 Eh
Nuclear Repulsion 857.31068024 Eh
DLPNO-CCSD(T) CCSD Energy -669.12600165 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.2517043

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