GENERAL INFO

Title: Bipy_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292162
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C10H8N2
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 1.481727
C1 C12 1.393591
C1 N8 1.328826
C2 C7 1.393591
C2 N3 1.328827
N3 C4 1.321724
C4 C5 1.386753
C4 H13 1.084498
C5 C6 1.386100
C5 H14 1.081141
C6 C7 1.383011
C6 H15 1.082202
C7 H16 1.080026
N8 C9 1.321727
C9 C10 1.386749
C9 H17 1.084497
C10 C11 1.386104
C10 H18 1.081140
C11 C12 1.383011
C11 H19 1.082202
C12 H20 1.080027

Total SCF energy

Value Units
Total Energy -492.40869343 Eh
Nuclear Repulsion 614.24305456 Eh
Electronic Energy -1106.65174799 Eh
One Electron Energy -1885.06158823 Eh
Two Electron Energy 778.40984023 Eh
Potential Energy -984.31847471 Eh
Kinetic Energy 491.90978128 Eh
Virial Ratio 2.00101424
DLPNO-CCSD(T) CCSD Energy -494.40562343 Eh
DLPNO-CCSD(T) CCSD(T) Energy -494.50970654
T1 diagnostic 0.010807499

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.00004 0.00002 -0.00002
y -0.00001 0.00001 -0.00000
z 0.00006 -0.00004 0.00002
μ [Debye] 0.00007

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -492.40869343 Eh
Final Single Point Energy -494.50970653
Nuclear Repulsion 614.24305456 Eh
DLPNO-CCSD(T) CCSD Energy -494.40562343 Eh
DLPNO-CCSD(T) CCSD(T) Energy -494.50970654

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