GENERAL INFO

Title: Ethiofencarb_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384279
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2S
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
S1 C6 1.818197
S1 C11 1.813741
O2 C14 1.360013
O2 C7 1.378114
O3 C14 1.200886
N4 C15 1.439090
N4 H27 1.005009
N4 C14 1.348514
C5 C6 1.500705
C5 C8 1.393841
C5 C7 1.390077
C6 H16 1.088967
C6 H17 1.091603
C7 C9 1.387599
C8 C10 1.381740
C8 H18 1.083114
C9 H19 1.081254
C9 C12 1.382030
C10 H22 1.081563
C10 C12 1.388754
C11 H21 1.092194
C11 C13 1.518376
C11 H20 1.090219
C12 H23 1.081689
C13 H25 1.089833
C13 H24 1.089983
C13 H26 1.089712
C15 H29 1.090596
C15 H30 1.091131
C15 H28 1.085965

Total SCF energy

Value Units
Total Energy -1031.69347607 Eh
Nuclear Repulsion 1130.60855716 Eh
Electronic Energy -2162.30203322 Eh
One Electron Energy -3656.75526939 Eh
Two Electron Energy 1494.45323617 Eh
Potential Energy -2059.95550091 Eh
Kinetic Energy 1028.26202485 Eh
Virial Ratio 2.00333714
Dispersion correction -0.013281045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.17237 -6.28925 0.88312
y 5.46475 -5.79773 -0.33298
z 3.76915 -4.52147 -0.75232
μ [Debye] 3.06786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69347607 Eh
Final Single Point Energy -1031.70675711
Nuclear Repulsion 1130.60855716 Eh
Dispersion correction -0.013281045 Eh

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