GENERAL INFO

Title: /funcionais/lpno/sp_lpno_geomb3lyp/Cl_OH opt_se-met_Cl-OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101813
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C2H7ClOSe
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Se1 Cl10 2.488631
Se1 C6 1.950729
Se1 O11 1.915999
Se1 C2 1.950718
C2 H5 1.084672
C2 H3 1.082546
C2 H4 1.085557
C6 H7 1.084665
C6 H9 1.082552
C6 H8 1.085558
O11 H12 0.963223

Total SCF energy

Value Units
Total Energy -3014.10079208 Eh
Nuclear Repulsion 495.65371476 Eh
Electronic Energy -3509.75450684 Eh
One Electron Energy -5176.51301146 Eh
Two Electron Energy 1666.75850462 Eh
Potential Energy -6027.80434612 Eh
Kinetic Energy 3013.70355404 Eh
Virial Ratio 2.00013181
CCSD Energy -3015.1544799 Eh
T1 diagnostic 0.013094059

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment MDCI

NUC ELEC TOTAL
x -3.98974 2.43027 -1.55948
y 0.00160 -0.00106 0.00053
z 8.47109 -8.20652 0.26458
μ [Debye] 4.02052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3014.10079208 Eh
Final Single Point Energy -3015.1544799 Eh
Nuclear Repulsion 495.65371476 Eh
CCSD Energy -3015.1544799 Eh

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