GENERAL INFO

Title: 5_gas_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292136
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H13N2
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
C1 N2 1.458688
C1 H10 1.089565
C1 H8 1.087800
C1 H9 1.084355
N2 C7 1.461250
N2 C3 1.311039
C3 N4 1.310892
C3 H11 1.083325
N4 C5 1.461474
N4 C6 1.458327
C5 H14 1.089189
C5 H13 1.088708
C5 H12 1.086681
C6 H15 1.089511
C6 H17 1.087938
C6 H16 1.084453
C7 H19 1.089227
C7 H18 1.088882
C7 H20 1.086615

Total SCF energy

Value Units
Total Energy -305.70218612 Eh
Nuclear Repulsion 333.66900973 Eh
Electronic Energy -639.37119585 Eh
One Electron Energy -1063.28248524 Eh
Two Electron Energy 423.91128939 Eh
Potential Energy -611.05861953 Eh
Kinetic Energy 305.35643341 Eh
Virial Ratio 2.00113229
DLPNO-CCSD(T) CCSD Energy -307.04924627 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.10295182
T1 diagnostic 0.011280168

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.07164 -0.08243 -0.01080
y -0.71452 0.81522 0.10071
z 1.04118 -1.19345 -0.15227
μ [Debye] 0.46484

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -305.70218612 Eh
Nuclear Repulsion 333.66900973 Eh
DLPNO-CCSD(T) CCSD Energy -307.04924627 Eh
DLPNO-CCSD(T) CCSD(T) Energy -307.10295182

Report data Creative Commons License
This HTML file Creative Commons License