GENERAL INFO

Title: 2-ethylquinoline_H2O_0_ACN_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280445
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C13H15N2
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 1.414680
C1 C2 1.369049
C1 H17 1.083168
C2 C3 1.407313
C2 H7 1.082921
C3 C4 1.406963
C3 N15 1.371679
C4 C5 1.417012
C4 C8 1.412315
C5 C6 1.365753
C5 H9 1.083478
C6 H10 1.082550
C8 C11 1.371241
C8 H13 1.084560
C11 C12 1.402179
C11 H14 1.079459
C12 C18 1.504180
C12 N15 1.329447
N15 H16 1.030076
C18 C21 1.523782
C18 H20 1.094286
C18 H19 1.094282
C21 H24 1.091337
C21 H23 1.091336
C21 H22 1.089532
C25 C27 1.458415
C25 N26 1.146843
C27 H28 1.089907
C27 H29 1.089902
C27 H30 1.089882

Total SCF energy

Value Units
Total Energy -609.98690264 Eh
Nuclear Repulsion 889.76440563 Eh
Electronic Energy -1499.75130827 Eh
One Electron Energy -2576.14647263 Eh
Two Electron Energy 1076.39516436 Eh
Potential Energy -1219.31819112 Eh
Kinetic Energy 609.33128848 Eh
Virial Ratio 2.00107596
DLPNO-CCSD(T) CCSD Energy -612.49706556 Eh
DLPNO-CCSD(T) CCSD(T) Energy -612.61640096
T1 diagnostic 0.011897889

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.83795 -8.54598 1.29197
y 6.05020 -6.14110 -0.09090
z -0.00244 0.00156 -0.00088
μ [Debye] 3.29205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.98690264 Eh
Nuclear Repulsion 889.76440563 Eh
DLPNO-CCSD(T) CCSD Energy -612.49706556 Eh
DLPNO-CCSD(T) CCSD(T) Energy -612.61640096

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