GENERAL INFO

Title: 2-methyl-6-ethoxyquinoline_H2O_2_IPA_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280408
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H18NO3
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 1.419474
C1 C2 1.370536
C1 H16 1.080647
C2 C3 1.402857
C2 H7 1.083302
C3 C4 1.407505
C3 N14 1.376707
C4 C8 1.420952
C4 C5 1.404074
C5 C6 1.379778
C5 H9 1.082773
C6 O21 1.340691
C8 C10 1.364817
C8 H12 1.084267
C10 C11 1.409585
C10 H13 1.081771
C11 C17 1.494843
C11 N14 1.321454
N14 H15 1.034124
C17 H19 1.091562
C17 H20 1.091556
C17 H18 1.088742
O21 C22 1.435509
C22 C25 1.511385
C22 H24 1.094687
C22 H23 1.094660
C25 H27 1.091158
C25 H28 1.090432
C25 H26 1.090430
O29 H31 0.975879
O29 H30 0.959018
O32 H34 0.959943
O32 H33 0.959935

Total SCF energy

Value Units
Total Energy -744.07607579 Eh
Nuclear Repulsion 1067.47426119 Eh
Electronic Energy -1811.55033698 Eh
One Electron Energy -3118.51394279 Eh
Two Electron Energy 1306.96360582 Eh
Potential Energy -1487.39130661 Eh
Kinetic Energy 743.31523082 Eh
Virial Ratio 2.00102358
DLPNO-CCSD(T) CCSD Energy -747.00918955 Eh
DLPNO-CCSD(T) CCSD(T) Energy -747.13638527
T1 diagnostic 0.010864221

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.62281 -3.09920 -2.47639
y -8.42387 6.48594 -1.93793
z -2.65333 1.95702 -0.69631
μ [Debye] 8.18637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -744.07607579 Eh
Final Single Point Energy -747.13638527
Nuclear Repulsion 1067.47426119 Eh
DLPNO-CCSD(T) CCSD Energy -747.00918955 Eh
DLPNO-CCSD(T) CCSD(T) Energy -747.13638527

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