GENERAL INFO

Title: /ORCA_DLPNO/Dibutylether TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28163
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 1.259260
C1 O2 1.203165
O4 C5 1.399053
C5 C6 1.536928
C5 C7 1.534182
C5 C8 1.533122
C6 H10 1.094832
C6 H9 1.093065
C6 H11 1.092896
C7 H14 1.095218
C7 H12 1.093660
C7 H13 1.092706
C8 H16 1.095104
C8 H17 1.093951
C8 H15 1.092272
H18 N19 1.191103
N19 C20 1.333847
N19 C24 1.333320
C20 C21 1.381636
C20 H25 1.083419
C21 C22 1.389961
C21 H26 1.081842
C22 C23 1.389915
C22 H27 1.083561
C23 C24 1.381790
C23 H28 1.081884
C24 H29 1.083723

Solvation input

CPCM Dielectric -0.02286221Eh

Parameters:
Epsilon 3.0473
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 -666.51955471 Eh
Nuclear Repulsion 857.99742768 Eh
Electronic Energy -1524.51698239 Eh
One Electron Energy -2613.10837361 Eh
Two Electron Energy 1088.59139122 Eh
Potential Energy -1332.31217097 Eh
Kinetic Energy 665.79261627 Eh
Virial Ratio 2.00109184
DLPNO-CCSD(T) CCSD Energy -669.13025629 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.25506745
T1 diagnostic 0.016979082

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.42683 17.61924 5.19240
y 7.09350 -5.28647 1.80703
z 3.58861 -3.06142 0.52720
μ [Debye] 14.03853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.51955471 Eh
Final Single Point Energy -669.25506745
CPCM Dielectric -0.02286221 Eh
Nuclear Repulsion 857.99742768 Eh
DLPNO-CCSD(T) CCSD Energy -669.13025629 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.25506745

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