GENERAL INFO

Title: NicotinicAcid_MeOH_2c_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216776
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C8H14NO4
Calculation type: Single point
Method: DLPNO-CCSD(T) TightPNO

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C9 1.311380
O1 H14 1.006712
O2 C9 1.202814
N3 C8 1.339407
N3 C6 1.336401
N3 H15 1.042456
C4 C9 1.506044
C4 C5 1.389234
C4 C6 1.377639
C5 C7 1.387728
C5 H10 1.083162
C6 H11 1.080657
C7 C8 1.374703
C7 H12 1.080128
C8 H13 1.080846
C16 O20 1.426650
C16 H17 1.091066
C16 H19 1.089816
C16 H18 1.086869
O20 H21 0.959122
C22 O26 1.432053
C22 H25 1.089661
C22 H23 1.089607
C22 H24 1.087427
O26 H27 0.957032

Total SCF energy

Value Units
Total Energy -665.08806251 Eh
Nuclear Repulsion 772.93648740 Eh
Electronic Energy -1438.02454991 Eh
One Electron Energy -2429.17707186 Eh
Two Electron Energy 991.15252195 Eh
Potential Energy -1329.52141778 Eh
Kinetic Energy 664.43335527 Eh
Virial Ratio 2.00098536
DLPNO-CCSD(T) CCSD Energy -667.58221538 Eh
DLPNO-CCSD(T) CCSD(T) Energy -667.68708656
T1 diagnostic 0.013186929

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.77304 -9.01842 -0.24537
y 4.93031 -1.94408 2.98623
z 0.27884 -0.77818 -0.49935
μ [Debye] 7.72102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.08806251 Eh
Final Single Point Energy -667.68708656
Nuclear Repulsion 772.9364874 Eh
DLPNO-CCSD(T) CCSD Energy -667.58221538 Eh
DLPNO-CCSD(T) CCSD(T) Energy -667.68708656

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