GENERAL INFO

Title: 2-methyl-6-ethoxyquinoline_H2O_1_IPA_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280411
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H16NO2
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 1.419655
C1 C2 1.370714
C1 H16 1.080641
C2 C3 1.402176
C2 H7 1.083459
C3 C4 1.407758
C3 N14 1.377665
C4 C8 1.420717
C4 C5 1.403794
C5 C6 1.380311
C5 H9 1.082755
C6 O21 1.339214
C8 C10 1.365489
C8 H12 1.084267
C10 C11 1.408358
C10 H13 1.081706
C11 C17 1.494538
C11 N14 1.323133
N14 H15 1.025668
C17 H19 1.092044
C17 H20 1.090959
C17 H18 1.088996
O21 C22 1.436669
C22 C25 1.511197
C22 H24 1.094584
C22 H23 1.094580
C25 H27 1.091117
C25 H28 1.090399
C25 H26 1.090397
O29 H30 0.960825
O29 H31 0.960816

Total SCF energy

Value Units
Total Energy -667.99916765 Eh
Nuclear Repulsion 958.68092823 Eh
Electronic Energy -1626.68009588 Eh
One Electron Energy -2796.47776827 Eh
Two Electron Energy 1169.79767239 Eh
Potential Energy -1335.30685573 Eh
Kinetic Energy 667.30768808 Eh
Virial Ratio 2.00103622
DLPNO-CCSD(T) CCSD Energy -670.66154156 Eh
DLPNO-CCSD(T) CCSD(T) Energy -670.78090407
T1 diagnostic 0.011189532

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.35287 -4.95247 -2.59960
y -5.30063 3.56818 -1.73245
z 0.65305 -0.57285 0.08021
μ [Debye] 7.94317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -667.99916765 Eh
Final Single Point Energy -670.78090407
Nuclear Repulsion 958.68092823 Eh
DLPNO-CCSD(T) CCSD Energy -670.66154156 Eh
DLPNO-CCSD(T) CCSD(T) Energy -670.78090407

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