GENERAL INFO

Title: eptc_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259362
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H19NOS
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
S1 C11 1.811569
S1 C8 1.798739
O2 C8 1.208971
N3 C4 1.455483
N3 C5 1.450276
N3 C8 1.355859
C4 C6 1.526379
C4 H13 1.093181
C4 H14 1.088059
C5 C7 1.526769
C5 H15 1.093405
C5 H16 1.090521
C6 C9 1.521030
C6 H18 1.094117
C6 H17 1.093424
C7 C10 1.520576
C7 H20 1.093682
C7 H19 1.093359
C9 H23 1.090073
C9 H22 1.090070
C9 H21 1.089690
C10 H24 1.090026
C10 H25 1.089991
C10 H26 1.089682
C11 C12 1.516215
C11 H28 1.091016
C11 H27 1.088229
C12 H29 1.091307
C12 H30 1.088988
C12 H31 1.087465

Total SCF energy

Value Units
Total Energy -882.66039147 Eh
Nuclear Repulsion 888.23650466 Eh
Electronic Energy -1770.89689613 Eh
One Electron Energy -2970.33039332 Eh
Two Electron Energy 1199.43349719 Eh
Potential Energy -1762.33683178 Eh
Kinetic Energy 879.67644031 Eh
Virial Ratio 2.00339210
Dispersion correction -0.013375282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.79023 -5.19540 0.59483
y -2.94452 2.48848 -0.45604
z 2.13016 -2.50743 -0.37728
μ [Debye] 2.13288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66039147 Eh
Nuclear Repulsion 888.23650466 Eh
Dispersion correction -0.013375282 Eh

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