GENERAL INFO

Title: Aniline_H2O_2_a_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261481
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 1.473186
N1 H14 1.040218
N1 H15 1.040142
N1 H13 1.017601
C2 C3 1.385146
C2 C4 1.382276
C3 C5 1.387981
C3 H8 1.084171
C4 C6 1.390002
C4 H9 1.084928
C5 C7 1.390762
C5 H10 1.082806
C6 C7 1.388455
C6 H11 1.082655
C7 H12 1.082836
O16 H17 0.960744
O16 H18 0.960566
O19 H20 0.960751
O19 H21 0.960576

Total SCF energy

Value Units
Total Energy -438.36848988 Eh
Nuclear Repulsion 443.91301562 Eh
Electronic Energy -882.28150550 Eh
One Electron Energy -1466.94526350 Eh
Two Electron Energy 584.66375801 Eh
Potential Energy -876.27137796 Eh
Kinetic Energy 437.90288808 Eh
Virial Ratio 2.00106325
DLPNO-CCSD(T) CCSD Energy -440.09177698 Eh
DLPNO-CCSD(T) CCSD(T) Energy -440.16255526
T1 diagnostic 0.008610548

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.56640 3.29537 -2.27103
y -0.00256 0.00278 0.00022
z -0.15934 -0.24670 -0.40605
μ [Debye] 5.86405

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -438.36848988 Eh
Final Single Point Energy -440.16255526
Nuclear Repulsion 443.91301562 Eh
DLPNO-CCSD(T) CCSD Energy -440.09177698 Eh
DLPNO-CCSD(T) CCSD(T) Energy -440.16255526

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