GENERAL INFO

Title: /ORCA_DLPNO/Ethanol TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28154
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 1.309615
C1 O2 1.215720
O3 O4 1.610171
O4 C5 1.425939
C5 C6 1.531039
C5 C7 1.528515
C5 C8 1.527718
C6 H10 1.093644
C6 H11 1.093283
C6 H9 1.093264
C7 H12 1.093837
C7 H14 1.093804
C7 H13 1.092545
C8 H16 1.093905
C8 H17 1.093815
C8 H15 1.092998
H18 N19 1.118505
N19 C20 1.336053
N19 C24 1.335768
C20 C21 1.380248
C20 H25 1.082564
C21 C22 1.390375
C21 H26 1.081795
C22 C23 1.390504
C22 H27 1.083448
C23 C24 1.379754
C23 H28 1.081659
C24 H29 1.083247

Solvation input

CPCM Dielectric -0.05929407Eh

Parameters:
Epsilon 24.8520
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.6280
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.55697496 Eh
Nuclear Repulsion 861.70161773 Eh
Electronic Energy -1528.25859268 Eh
One Electron Energy -2621.06889553 Eh
Two Electron Energy 1092.81030285 Eh
Potential Energy -1332.33396670 Eh
Kinetic Energy 665.77699174 Eh
Virial Ratio 2.00117154
DLPNO-CCSD(T) CCSD Energy -669.15570996 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27401433
T1 diagnostic 0.015633192

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.32214 16.61145 5.28931
y 8.29078 -5.45522 2.83556
z 3.63463 -3.04877 0.58586
μ [Debye] 15.32694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.55697496 Eh
Final Single Point Energy -669.27401433
CPCM Dielectric -0.05929407 Eh
Nuclear Repulsion 861.70161773 Eh
DLPNO-CCSD(T) CCSD Energy -669.15570996 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27401433

Report data Creative Commons License
This HTML file Creative Commons License