GENERAL INFO

Title: /ORCA_DLPNO/Water TS_Peroxo_Break
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28109
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 1.319008
C1 O2 1.219166
O3 O4 1.592186
O4 C5 1.430874
C5 C6 1.529902
C5 C7 1.527335
C5 C8 1.526595
C6 H10 1.093000
C6 H11 1.092862
C6 H9 1.092812
C7 H12 1.093343
C7 H14 1.093272
C7 H13 1.092258
C8 H17 1.093440
C8 H16 1.093274
C8 H15 1.092549
H18 N19 1.107966
N19 C20 1.337000
N19 C24 1.336570
C20 C21 1.379435
C20 H25 1.081977
C21 C22 1.390454
C21 H26 1.081384
C22 C23 1.390359
C22 H27 1.083046
C23 C24 1.379122
C23 H28 1.081217
C24 H29 1.082761

Solvation input

CPCM Dielectric -0.06696423Eh

Parameters:
Epsilon 78.3550
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 1.5200
H 1.2000
N 1.8900

Total SCF energy

Value Units
Total Energy -666.55376532 Eh
Nuclear Repulsion 862.74316206 Eh
Electronic Energy -1529.29692738 Eh
One Electron Energy -2623.25233426 Eh
Two Electron Energy 1093.95540688 Eh
Potential Energy -1332.34028069 Eh
Kinetic Energy 665.78651537 Eh
Virial Ratio 2.00115240
DLPNO-CCSD(T) CCSD Energy -669.15978621 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27726473
T1 diagnostic 0.015355628

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.12118 16.48251 5.36133
y 8.38524 -5.40345 2.98180
z 3.66245 -3.07522 0.58723
μ [Debye] 15.66454

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.55376532 Eh
Final Single Point Energy -669.27726473
CPCM Dielectric -0.06696423 Eh
Nuclear Repulsion 862.74316206 Eh
DLPNO-CCSD(T) CCSD Energy -669.15978621 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.27726473

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