GENERAL INFO

Title: 2-ethylquinoline_H2O_1_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280443
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H14NO
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 1.414470
C1 C2 1.369460
C1 H17 1.083178
C2 C3 1.406875
C2 H7 1.083146
C3 C4 1.407181
C3 N15 1.372957
C4 C5 1.417015
C4 C8 1.411996
C5 C6 1.365793
C5 H9 1.083457
C6 H10 1.082525
C8 C11 1.371773
C8 H13 1.084568
C11 C12 1.401204
C11 H14 1.079431
C12 C18 1.504256
C12 N15 1.330871
N15 H16 1.026770
C18 C21 1.523820
C18 H20 1.094344
C18 H19 1.094329
C21 H24 1.091270
C21 H23 1.091266
C21 H22 1.089469
O25 H27 0.960779
O25 H26 0.960779

Total SCF energy

Value Units
Total Energy -554.06474137 Eh
Nuclear Repulsion 761.86341525 Eh
Electronic Energy -1315.92815662 Eh
One Electron Energy -2249.25719084 Eh
Two Electron Energy 933.32903421 Eh
Potential Energy -1107.57431949 Eh
Kinetic Energy 553.50957812 Eh
Virial Ratio 2.00100299
DLPNO-CCSD(T) CCSD Energy -556.31368902 Eh
DLPNO-CCSD(T) CCSD(T) Energy -556.41714483
T1 diagnostic 0.011405951

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.81880 10.04198 -0.77682
y 2.69593 -1.73194 0.96399
z 0.00174 -0.00221 -0.00047
μ [Debye] 3.14683

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.06474137 Eh
Nuclear Repulsion 761.86341525 Eh
DLPNO-CCSD(T) CCSD Energy -556.31368902 Eh
DLPNO-CCSD(T) CCSD(T) Energy -556.41714483

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