GENERAL INFO

Title: 2-ethylquinoline_H2O_0_IPA_1_e_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280430
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C14H20NO
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 1.413295
C1 C2 1.370117
C1 H17 1.083160
C2 C3 1.406319
C2 H7 1.083022
C3 C4 1.406382
C3 N15 1.374899
C4 C8 1.415739
C4 C5 1.415699
C5 C6 1.366959
C5 H9 1.083501
C6 H10 1.082580
C8 C11 1.368213
C8 H13 1.084489
C11 C12 1.405066
C11 H14 1.081635
C12 C18 1.497954
C12 N15 1.325595
N15 H16 1.033469
C18 C21 1.535580
C18 H20 1.091390
C18 H19 1.091149
C21 H24 1.091555
C21 H23 1.091052
C21 H22 1.089740
C25 C29 1.517903
C25 H27 1.092845
C25 H28 1.092460
C25 H26 1.091209
C29 C31 1.516291
C29 O35 1.451547
C29 H30 1.094701
C31 H33 1.093308
C31 H32 1.091903
C31 H34 1.090238
O35 H36 0.960136

Total SCF energy

Value Units
Total Energy -671.20635599 Eh
Nuclear Repulsion 1094.06784295 Eh
Electronic Energy -1765.27419895 Eh
One Electron Energy -3066.27806945 Eh
Two Electron Energy 1301.00387051 Eh
Potential Energy -1341.75334958 Eh
Kinetic Energy 670.54699359 Eh
Virial Ratio 2.00098332
DLPNO-CCSD(T) CCSD Energy -674.00795534 Eh
DLPNO-CCSD(T) CCSD(T) Energy -674.13275433
T1 diagnostic 0.010820855

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.23095 9.43646 0.20551
y 6.91320 -6.48921 0.42399
z -15.19101 15.15192 -0.03909
μ [Debye] 1.20173

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -671.20635599 Eh
Nuclear Repulsion 1094.06784295 Eh
DLPNO-CCSD(T) CCSD Energy -674.00795534 Eh
DLPNO-CCSD(T) CCSD(T) Energy -674.13275433

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