GENERAL INFO

Title: C_c+1_m2_53350263_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471728
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: C
Calculation type: Single point
Method: CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -37.29649101 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -37.29649101 Eh
One Electron Energy -47.57168822 Eh
Two Electron Energy 10.27519721 Eh
Potential Energy -74.59342618 Eh
Kinetic Energy 37.29693517 Eh
Virial Ratio 1.99998809
CCSD Energy -37.3979913 Eh
T1 diagnostic 0.007944508

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment MDCI

NUC ELEC TOTAL
x 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 0.00000

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.29649101 Eh
Final Single Point Energy -37.39962106 Eh
Nuclear Repulsion 0 Eh
<S^2> 0.757 (expected value: 0.75)
CCSD Energy -37.3979913 Eh

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