GENERAL INFO

Title: CH_c+2_m2_53350278_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/471802
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 1.404708

Total SCF energy

Value Units
Total Energy -37.08742015 Eh
Nuclear Repulsion 2.26030120 Eh
Electronic Energy -39.34772135 Eh
One Electron Energy -49.34493964 Eh
Two Electron Energy 9.99721829 Eh
Potential Energy -74.17233426 Eh
Kinetic Energy 37.08491411 Eh
Virial Ratio 2.00006758
CCSD Energy -37.18196247 Eh
T1 diagnostic 0.015281888

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment MDCI

NUC ELEC TOTAL
x -1.21583 0.13832 -1.07750
y 0.00000 -0.00000 -0.00000
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.73880

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -37.08742015 Eh
Final Single Point Energy -37.18334762 Eh
Nuclear Repulsion 2.2603012 Eh
<S^2> 0.763 (expected value: 0.75)
CCSD Energy -37.18196247 Eh

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