GENERAL INFO

Title: quinaldic-acid_H2O_0_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280350
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H8NO2
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 1.418510
C1 C2 1.366999
C1 H17 1.083112
C2 C3 1.407798
C2 H7 1.083579
C3 C4 1.416107
C3 N15 1.363056
C4 C5 1.420071
C4 C8 1.406770
C5 C6 1.363480
C5 H9 1.083198
C6 H10 1.082548
C8 C11 1.380677
C8 H13 1.084319
C11 C12 1.386847
C11 H14 1.080281
C12 C18 1.509588
C12 N15 1.328907
N15 H16 1.019286
C18 O20 1.323100
C18 O19 1.199870
O20 H21 0.968756

Total SCF energy

Value Units
Total Energy -587.56664394 Eh
Nuclear Repulsion 733.09067532 Eh
Electronic Energy -1320.65731926 Eh
One Electron Energy -2238.67303266 Eh
Two Electron Energy 918.01571340 Eh
Potential Energy -1174.46797169 Eh
Kinetic Energy 586.90132775 Eh
Virial Ratio 2.00113361
DLPNO-CCSD(T) CCSD Energy -589.77697134 Eh
DLPNO-CCSD(T) CCSD(T) Energy -589.88488032
T1 diagnostic 0.012984658

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.14370 5.56298 -0.58072
y 1.44503 -0.78062 0.66442
z -0.00038 0.00035 -0.00004
μ [Debye] 2.24296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -587.56664394 Eh
Final Single Point Energy -589.88488032
Nuclear Repulsion 733.09067532 Eh
DLPNO-CCSD(T) CCSD Energy -589.77697134 Eh
DLPNO-CCSD(T) CCSD(T) Energy -589.88488032

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