GENERAL INFO

Title: CH_c-2_m2_53350274_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471799
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian
Formula: CH
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 -2

Bond distances

Atom1 Atom2 Distance
C1 H2 1.231018

Total SCF energy

Value Units
Total Energy -38.14768498 Eh
Nuclear Repulsion 2.57921874 Eh
Electronic Energy -40.72690372 Eh
One Electron Energy -59.19818568 Eh
Two Electron Energy 18.47128195 Eh
Potential Energy -76.37745743 Eh
Kinetic Energy 38.22977245 Eh
Virial Ratio 1.99785279
CCSD Energy -38.33431758 Eh
T1 diagnostic 0.025014855

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-2

Dipole moment MDCI

NUC ELEC TOTAL
x -1.06549 3.96194 2.89645
y 0.00000 -0.00000 -0.00000
z 0.00000 0.00000 0.00000
μ [Debye] 7.36218

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -38.14768498 Eh
Final Single Point Energy -38.34232391 Eh
Nuclear Repulsion 2.57921874 Eh
<S^2> 1.782 (expected value: 0.75)
CCSD Energy -38.33431758 Eh

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