GENERAL INFO

Title: Py_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292152
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H5N
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 C2 1.387482
C1 N6 1.325104
C1 H7 1.084520
C2 C3 1.385561
C2 H8 1.081377
C3 C4 1.385578
C3 H9 1.082219
C4 C5 1.387453
C4 H10 1.081402
C5 N6 1.325107
C5 H11 1.084532

Total SCF energy

Value Units
Total Energy -246.78009824 Eh
Nuclear Repulsion 207.35383462 Eh
Electronic Energy -454.13393286 Eh
One Electron Energy -743.46848730 Eh
Two Electron Energy 289.33455444 Eh
Potential Energy -493.28278847 Eh
Kinetic Energy 246.50269023 Eh
Virial Ratio 2.00112538
DLPNO-CCSD(T) CCSD Energy -247.792629 Eh
DLPNO-CCSD(T) CCSD(T) Energy -247.84378513
T1 diagnostic 0.010955004

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.05227 0.03071 -0.02155
y 2.18276 -1.28456 0.89820
z -0.05171 0.03042 -0.02129
μ [Debye] 2.28434

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -246.78009824 Eh
Nuclear Repulsion 207.35383462 Eh
DLPNO-CCSD(T) CCSD Energy -247.792629 Eh
DLPNO-CCSD(T) CCSD(T) Energy -247.84378513

Report data Creative Commons License
This HTML file Creative Commons License