GENERAL INFO

Title: Aniline_H2O_0_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261483
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H8N
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 1.489881
N1 H15 1.022853
N1 H14 1.021519
N1 H13 1.021519
C2 C3 1.382074
C2 C4 1.382072
C3 C5 1.388790
C3 H8 1.084899
C4 C6 1.388792
C4 H9 1.084899
C5 C7 1.389867
C5 H10 1.082454
C6 C7 1.389866
C6 H11 1.082453
C7 H12 1.082755

Total SCF energy

Value Units
Total Energy -286.19760639 Eh
Nuclear Repulsion 281.77698015 Eh
Electronic Energy -567.97458654 Eh
One Electron Energy -934.80622380 Eh
Two Electron Energy 366.83163725 Eh
Potential Energy -572.06429313 Eh
Kinetic Energy 285.86668674 Eh
Virial Ratio 2.00115760
DLPNO-CCSD(T) CCSD Energy -287.37890133 Eh
DLPNO-CCSD(T) CCSD(T) Energy -287.43418129
T1 diagnostic 0.009000899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.02167 0.13324 -2.88842
y 0.00001 -0.00001 -0.00000
z 0.01512 0.00585 0.02097
μ [Debye] 7.34198

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -286.19760639 Eh
Final Single Point Energy -287.43418129
Nuclear Repulsion 281.77698015 Eh
DLPNO-CCSD(T) CCSD Energy -287.37890133 Eh
DLPNO-CCSD(T) CCSD(T) Energy -287.43418129

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