GENERAL INFO

Title: orbencarb_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367258
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C12 1.732527
S2 C7 1.798555
S2 C10 1.817385
O3 C7 1.209895
N4 C7 1.352486
N4 C5 1.457163
N4 C6 1.451734
C5 H18 1.091334
C5 H17 1.089784
C5 C8 1.521808
C6 H19 1.091320
C6 H20 1.092129
C6 C9 1.522322
C8 H21 1.090626
C8 H22 1.089870
C8 H23 1.088534
C9 H24 1.090354
C9 H26 1.089557
C9 H25 1.089610
C10 H28 1.087976
C10 C11 1.495806
C10 H27 1.089932
C11 C12 1.393027
C11 C13 1.391891
C12 C14 1.384915
C13 C15 1.385344
C13 H29 1.081131
C14 C16 1.385522
C14 H30 1.081170
C15 C16 1.385782
C15 H31 1.081608
C16 H32 1.081809

Total SCF energy

Value Units
Total Energy -1455.38137969 Eh
Nuclear Repulsion 1348.66865545 Eh
Electronic Energy -2804.05003514 Eh
One Electron Energy -4676.13386994 Eh
Two Electron Energy 1872.08383480 Eh
Potential Energy -2906.75194304 Eh
Kinetic Energy 1451.37056336 Eh
Virial Ratio 2.00276347
Dispersion correction -0.014242938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.79364 -27.08366 0.70997
y 7.33762 -7.26666 0.07096
z 1.33062 -0.81109 0.51952
μ [Debye] 2.24342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.38137969 Eh
Final Single Point Energy -1455.39562262
Nuclear Repulsion 1348.66865545 Eh
Dispersion correction -0.014242938 Eh

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