GENERAL INFO

Title: Aniline_H2O_2_b_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261480
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12NO2
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
N1 C2 1.477328
N1 H13 1.062178
N1 H15 1.020184
N1 H14 1.018564
C2 C4 1.384055
C2 C3 1.382652
C3 C5 1.389142
C3 H8 1.084971
C4 C6 1.388344
C4 H9 1.083940
C5 C7 1.388893
C5 H10 1.082576
C6 C7 1.390151
C6 H11 1.082739
C7 H12 1.082847
O16 H17 0.977983
O16 H18 0.958966
O19 H20 0.961036
O19 H21 0.960889

Total SCF energy

Value Units
Total Energy -438.36293959 Eh
Nuclear Repulsion 442.10582689 Eh
Electronic Energy -880.46876648 Eh
One Electron Energy -1463.34592125 Eh
Two Electron Energy 582.87715477 Eh
Potential Energy -876.25863681 Eh
Kinetic Energy 437.89569722 Eh
Virial Ratio 2.00106702
DLPNO-CCSD(T) CCSD Energy -440.08744032 Eh
DLPNO-CCSD(T) CCSD(T) Energy -440.15850642
T1 diagnostic 0.008655474

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.01684 4.32017 -1.69667
y -0.91717 -0.21055 -1.12772
z -0.39176 0.40149 0.00973
μ [Debye] 5.17836

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -438.36293959 Eh
Nuclear Repulsion 442.10582689 Eh
DLPNO-CCSD(T) CCSD Energy -440.08744032 Eh
DLPNO-CCSD(T) CCSD(T) Energy -440.15850642

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