GENERAL INFO

Title: C_c+3_m2_53165194_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471742
Program: Orca 6.0.0 - 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 3

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -34.72591823359284 Eh
Nuclear Repulsion 0.00000000000000 Eh
Electronic Energy -34.72591823359284 Eh
One Electron Energy -40.12649400633254 Eh
Two Electron Energy 5.40057577273969 Eh
Potential Energy -69.45552854829145 Eh
Kinetic Energy 34.72961031469862 Eh
Virial Ratio 1.99989369068434
CCSD Energy -34.74833564 Eh
T1 diagnostic 0.000490926

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
3

Dipole moment MDCI(SD)

NUC ELEC TOTAL
x 0.000000000 0.000000000 0.000000000
y 0.000000000 -0.000000000 -0.000000000
z 0.000000000 -0.000000000 -0.000000000
μ [Debye] 0.000000000

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -34.72591823 Eh
Final Single Point Energy -34.74834823 Eh
Nuclear Repulsion 0 Eh
<S^2> 0.75 (expected value: 0.75)
CCSD Energy -34.74833564 Eh

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