GENERAL INFO

Title: ACN_Ehigh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280336
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C2H3N
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 0

Bond distances

Atom1 Atom2 Distance
C1 C3 1.461731
C1 N2 1.148152
C3 H4 1.089909
C3 H5 1.089907
C3 H6 1.089905

Total SCF energy

Value Units
Total Energy -131.97879631 Eh
Nuclear Repulsion 58.60351031 Eh
Electronic Energy -190.58230663 Eh
One Electron Energy -293.49470548 Eh
Two Electron Energy 102.91239886 Eh
Potential Energy -263.76477534 Eh
Kinetic Energy 131.78597903 Eh
Virial Ratio 2.00146311
DLPNO-CCSD(T) CCSD Energy -132.5063916 Eh
DLPNO-CCSD(T) CCSD(T) Energy -132.52966686
T1 diagnostic 0.012155449

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.25031 -2.73693 1.51339
y -1.92939 1.24245 -0.68694
z -0.00273 0.00174 -0.00100
μ [Debye] 4.22446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -131.97879631 Eh
Nuclear Repulsion 58.60351031 Eh
DLPNO-CCSD(T) CCSD Energy -132.5063916 Eh
DLPNO-CCSD(T) CCSD(T) Energy -132.52966686

Report data Creative Commons License
This HTML file Creative Commons License