GENERAL INFO

Title: eptc_CONF47_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/259366
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 1.813446
S1 C8 1.794666
O2 C8 1.209065
N3 C5 1.455276
N3 C4 1.452567
N3 C8 1.354915
C4 C6 1.525905
C4 H14 1.093060
C4 H13 1.092942
C5 C7 1.524008
C5 H15 1.091916
C5 H16 1.090109
C6 C9 1.520948
C6 H18 1.093415
C6 H17 1.091624
C7 C10 1.521718
C7 H19 1.094015
C7 H20 1.091411
C9 H23 1.091910
C9 H21 1.090220
C9 H22 1.089771
C10 H25 1.091498
C10 H24 1.090854
C10 H26 1.089457
C11 C12 1.519739
C11 H27 1.088617
C11 H28 1.088325
C12 H31 1.089949
C12 H29 1.089738
C12 H30 1.089682

Total SCF energy

Value Units
Total Energy -882.66038359 Eh
Nuclear Repulsion 863.74167783 Eh
Electronic Energy -1746.40206141 Eh
One Electron Energy -2921.26106114 Eh
Two Electron Energy 1174.85899973 Eh
Potential Energy -1762.33169056 Eh
Kinetic Energy 879.67130697 Eh
Virial Ratio 2.00339795
Dispersion correction -0.011768096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.36605 -8.78789 0.57817
y -1.40962 1.80951 0.39989
z -0.37107 0.79466 0.42359
μ [Debye] 2.08617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -882.66038359 Eh
Nuclear Repulsion 863.74167783 Eh
Dispersion correction -0.011768096 Eh

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