GENERAL INFO

Title: 2-ethylquinoline_H2O_3_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280440
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H18NO3
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 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.414855
C1 C2 1.368857
C1 H17 1.083229
C2 C3 1.408419
C2 H7 1.082999
C3 C4 1.406873
C3 N15 1.371094
C4 C5 1.416919
C4 C8 1.412991
C5 C6 1.365805
C5 H9 1.083551
C6 H10 1.082647
C8 C11 1.370055
C8 H13 1.084571
C11 C12 1.404306
C11 H14 1.079572
C12 C18 1.504408
C12 N15 1.326967
N15 H16 1.046588
C18 C21 1.524441
C18 H20 1.095232
C18 H19 1.092717
C21 H24 1.091558
C21 H23 1.091116
C21 H22 1.089690
O25 H27 0.971065
O25 H26 0.970921
O28 H29 0.959793
O28 H30 0.959669
O31 H32 0.960180
O31 H33 0.959989

Total SCF energy

Value Units
Total Energy -706.21603853 Eh
Nuclear Repulsion 979.03884700 Eh
Electronic Energy -1685.25488553 Eh
One Electron Energy -2892.51052248 Eh
Two Electron Energy 1207.25563694 Eh
Potential Energy -1411.73686517 Eh
Kinetic Energy 705.52082663 Eh
Virial Ratio 2.00098539
DLPNO-CCSD(T) CCSD Energy -709.0066942 Eh
DLPNO-CCSD(T) CCSD(T) Energy -709.12583354
T1 diagnostic 0.010708349

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.95721 11.18294 -0.77427
y -9.59119 8.15341 -1.43778
z 0.32748 -0.28891 0.03857
μ [Debye] 4.15193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -706.21603853 Eh
Final Single Point Energy -709.12583355
Nuclear Repulsion 979.038847 Eh
DLPNO-CCSD(T) CCSD Energy -709.0066942 Eh
DLPNO-CCSD(T) CCSD(T) Energy -709.12583354

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