GENERAL INFO

Title: /ORCA_DLPNO/Tetrahydrofuran TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28115
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 1.273494
C1 O2 1.205849
O4 C5 1.405547
C5 C6 1.535255
C5 C7 1.532770
C5 C8 1.531721
C6 H10 1.094506
C6 H9 1.093216
C6 H11 1.093137
C7 H14 1.094806
C7 H12 1.093849
C7 H13 1.092482
C8 H16 1.094867
C8 H17 1.093761
C8 H15 1.092466
H18 N19 1.184361
N19 C20 1.334493
N19 C24 1.334059
C20 C21 1.381621
C20 H25 1.083344
C21 C22 1.390183
C21 H26 1.081843
C22 C23 1.390093
C22 H27 1.083543
C23 C24 1.381640
C23 H28 1.081854
C24 H29 1.083607

Solvation input

CPCM Dielectric -0.03067651Eh

Parameters:
Epsilon 7.4257
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 -666.53241204 Eh
Nuclear Repulsion 858.76719945 Eh
Electronic Energy -1525.29961149 Eh
One Electron Energy -2614.82627255 Eh
Two Electron Energy 1089.52666106 Eh
Potential Energy -1332.31664832 Eh
Kinetic Energy 665.78423627 Eh
Virial Ratio 2.00112375
DLPNO-CCSD(T) CCSD Energy -669.1375202 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26042006
T1 diagnostic 0.016884707

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.23921 17.32097 5.08176
y 7.40790 -5.35081 2.05710
z 3.36776 -2.90407 0.46370
μ [Debye] 13.98472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.53241204 Eh
Final Single Point Energy -669.26042006
CPCM Dielectric -0.03067651 Eh
Nuclear Repulsion 858.76719945 Eh
DLPNO-CCSD(T) CCSD Energy -669.1375202 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.26042006

Report data Creative Commons License
This HTML file Creative Commons License