GENERAL INFO

Title: quinaldic-acid_H2O_1_ACN_0_b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280345
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 1.419064
C1 C2 1.365933
C1 H17 1.083122
C2 C3 1.410675
C2 H7 1.082116
C3 C4 1.415441
C3 N15 1.363145
C4 C5 1.420118
C4 C8 1.405956
C5 C6 1.363000
C5 H9 1.083241
C6 H10 1.082631
C8 C11 1.378190
C8 H13 1.084230
C11 C12 1.390715
C11 H14 1.079901
C12 C18 1.509054
C12 N15 1.327897
N15 H16 1.039444
C18 O20 1.326202
C18 O19 1.200447
O20 H21 0.968200
O22 H24 0.962327
O22 H23 0.960057

Total SCF energy

Value Units
Total Energy -663.64637461 Eh
Nuclear Repulsion 857.58354017 Eh
Electronic Energy -1521.22991478 Eh
One Electron Energy -2591.97041189 Eh
Two Electron Energy 1070.74049711 Eh
Potential Energy -1326.56082995 Eh
Kinetic Energy 662.91445534 Eh
Virial Ratio 2.00110409
DLPNO-CCSD(T) CCSD Energy -666.12958962 Eh
DLPNO-CCSD(T) CCSD(T) Energy -666.24493101
T1 diagnostic 0.012307589

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.30777 -4.09051 0.21726
y 3.32091 -3.49972 -0.17880
z 0.44149 -0.10059 0.34090
μ [Debye] 1.12353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.64637461 Eh
Final Single Point Energy -666.24493101
Nuclear Repulsion 857.58354017 Eh
DLPNO-CCSD(T) CCSD Energy -666.12958962 Eh
DLPNO-CCSD(T) CCSD(T) Energy -666.24493101

Report data Creative Commons License
This HTML file Creative Commons License