GENERAL INFO

Title: /ORCA_DLPNO/Ethanol Reactive_Complex
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28155
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 1.346642
C1 O2 1.195160
C1 H18 1.095980
O3 O4 1.422759
O4 C5 1.461283
C5 C6 1.522808
C5 C7 1.522215
C5 C8 1.521429
C6 H11 1.092940
C6 H9 1.092561
C6 H10 1.092260
C7 H12 1.093082
C7 H14 1.092964
C7 H13 1.091721
C8 H16 1.092978
C8 H15 1.092224
C8 H17 1.090922
N19 C20 1.335849
N19 C24 1.335580
C20 C21 1.389234
C20 H25 1.086253
C21 C22 1.388534
C21 H26 1.083477
C22 C23 1.388632
C22 H27 1.084359
C23 C24 1.389011
C23 H28 1.083438
C24 H29 1.086315

Solvation input

CPCM Dielectric -0.02700079Eh

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 -666.62454293 Eh
Nuclear Repulsion 930.73830301 Eh
Electronic Energy -1597.36284593 Eh
One Electron Energy -2758.29131677 Eh
Two Electron Energy 1160.92847084 Eh
Potential Energy -1332.50009345 Eh
Kinetic Energy 665.87555053 Eh
Virial Ratio 2.00112482
DLPNO-CCSD(T) CCSD Energy -669.20363531 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31522063
T1 diagnostic 0.012292050

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.93631 -4.91505 -0.97874
y -12.55831 10.36601 -2.19230
z 2.76956 -2.74213 0.02743
μ [Debye] 6.10288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -666.62454293 Eh
Final Single Point Energy -669.31522063
CPCM Dielectric -0.02700079 Eh
Nuclear Repulsion 930.73830301 Eh
DLPNO-CCSD(T) CCSD Energy -669.20363531 Eh
DLPNO-CCSD(T) CCSD(T) Energy -669.31522063

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