GENERAL INFO

Title: Aniline_H2O_1_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261482
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H10NO
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 1.481019
N1 H15 1.047377
N1 H13 1.020676
N1 H14 1.019238
C2 C3 1.384059
C2 C4 1.381976
C3 C5 1.388146
C3 H8 1.084223
C4 C6 1.389558
C4 H9 1.084970
C5 C7 1.390541
C5 H10 1.082635
C6 C7 1.388815
C6 H11 1.082538
C7 H12 1.082799
O16 H18 0.961198
O16 H17 0.961155

Total SCF energy

Value Units
Total Energy -362.28457988 Eh
Nuclear Repulsion 357.36070383 Eh
Electronic Energy -719.64528370 Eh
One Electron Energy -1189.82865651 Eh
Two Electron Energy 470.18337281 Eh
Potential Energy -724.16965414 Eh
Kinetic Energy 361.88507426 Eh
Virial Ratio 2.00110396
DLPNO-CCSD(T) CCSD Energy -363.73721033 Eh
DLPNO-CCSD(T) CCSD(T) Energy -363.80030475
T1 diagnostic 0.008772536

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.85720 -2.41263 2.44457
y 0.62452 0.29191 0.91643
z 0.16644 -0.21799 -0.05155
μ [Debye] 6.63716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -362.28457988 Eh
Final Single Point Energy -363.80030475
Nuclear Repulsion 357.36070383 Eh
DLPNO-CCSD(T) CCSD Energy -363.73721033 Eh
DLPNO-CCSD(T) CCSD(T) Energy -363.80030475

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