GENERAL INFO

Title: Aniline_H2O_3_d_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/261475
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H14NO3
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 1.474161
N1 H15 1.047369
N1 H13 1.036620
N1 H14 1.018907
C2 C3 1.385441
C2 C4 1.382960
C3 C5 1.387781
C3 H8 1.084392
C4 C6 1.390111
C4 H9 1.083352
C5 C7 1.390541
C5 H10 1.082801
C6 C7 1.388478
C6 H11 1.082797
C7 H12 1.082927
O16 H17 0.960640
O16 H18 0.960489
O19 H21 0.977303
O19 H20 0.958992
O22 H24 0.960225
O22 H23 0.960159

Total SCF energy

Value Units
Total Energy -514.44657035 Eh
Nuclear Repulsion 522.55782178 Eh
Electronic Energy -1037.00439212 Eh
One Electron Energy -1728.52886604 Eh
Two Electron Energy 691.52447392 Eh
Potential Energy -1028.35544082 Eh
Kinetic Energy 513.90887048 Eh
Virial Ratio 2.00104629
DLPNO-CCSD(T) CCSD Energy -516.44017357 Eh
DLPNO-CCSD(T) CCSD(T) Energy -516.51882845
T1 diagnostic 0.008526414

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.05618 5.07444 -1.98173
y 2.98099 -1.59821 1.38279
z 0.89153 -0.72567 0.16586
μ [Debye] 6.15664

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -514.44657035 Eh
Final Single Point Energy -516.51882845
Nuclear Repulsion 522.55782178 Eh
DLPNO-CCSD(T) CCSD Energy -516.44017357 Eh
DLPNO-CCSD(T) CCSD(T) Energy -516.51882845

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