GENERAL INFO

Title: NicotinicAcid_MeOH_0_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216780
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H6NO2
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 1.330370
O1 H14 0.965672
O2 C9 1.192414
N3 C8 1.343139
N3 C6 1.340081
N3 H15 1.011673
C4 C9 1.504206
C4 C5 1.390986
C4 C6 1.375984
C5 C7 1.388087
C5 H10 1.083571
C6 H11 1.080675
C7 C8 1.373340
C7 H12 1.080245
C8 H13 1.080754

Total SCF energy

Value Units
Total Energy -434.85491029 Eh
Nuclear Repulsion 423.14941699 Eh
Electronic Energy -858.00432728 Eh
One Electron Energy -1419.17703595 Eh
Two Electron Energy 561.17270867 Eh
Potential Energy -869.27162904 Eh
Kinetic Energy 434.41671875 Eh
Virial Ratio 2.00100869
DLPNO-CCSD(T) CCSD Energy -436.44636213 Eh
DLPNO-CCSD(T) CCSD(T) Energy -436.52100253
T1 diagnostic 0.015235683

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.76641 2.08629 -2.68012
y -1.01124 -0.32731 -1.33855
z -0.00035 0.00008 -0.00028
μ [Debye] 7.61469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -434.85491029 Eh
Final Single Point Energy -436.52100253
Nuclear Repulsion 423.14941699 Eh
DLPNO-CCSD(T) CCSD Energy -436.44636213 Eh
DLPNO-CCSD(T) CCSD(T) Energy -436.52100253

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