GENERAL INFO

Title: quinaldic-acid_H2O_1_ACN_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280346
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H10NO3
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 1.417633
C1 C2 1.367283
C1 H17 1.083081
C2 C3 1.407656
C2 H7 1.083551
C3 C4 1.414476
C3 N15 1.364021
C4 C5 1.419416
C4 C8 1.408997
C5 C6 1.364034
C5 H9 1.083250
C6 H10 1.082551
C8 C11 1.378566
C8 H13 1.084342
C11 C12 1.388730
C11 H14 1.080252
C12 C18 1.514645
C12 N15 1.326635
N15 H16 1.019960
C18 O20 1.303935
C18 O19 1.207982
O20 H21 1.004004
O22 H23 0.960976
O22 H24 0.960023

Total SCF energy

Value Units
Total Energy -663.64849557 Eh
Nuclear Repulsion 835.28504958 Eh
Electronic Energy -1498.93354515 Eh
One Electron Energy -2547.67662062 Eh
Two Electron Energy 1048.74307547 Eh
Potential Energy -1326.56120562 Eh
Kinetic Energy 662.91271005 Eh
Virial Ratio 2.00110993
DLPNO-CCSD(T) CCSD Energy -666.13034013 Eh
DLPNO-CCSD(T) CCSD(T) Energy -666.2458222
T1 diagnostic 0.012586738

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.62829 -0.87209 -0.24380
y 0.19172 0.03761 0.22933
z -0.22423 -0.06403 -0.28826
μ [Debye] 1.12278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.64849557 Eh
Final Single Point Energy -666.2458222
Nuclear Repulsion 835.28504958 Eh
DLPNO-CCSD(T) CCSD Energy -666.13034013 Eh
DLPNO-CCSD(T) CCSD(T) Energy -666.2458222

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