GENERAL INFO

Title: Ethiofencarb_CONF61_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384277
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 1.817142
S1 C11 1.813726
O2 C14 1.359982
O2 C7 1.378440
O3 C14 1.201099
N4 H27 1.004819
N4 C14 1.348417
N4 C15 1.439432
C5 C6 1.501875
C5 C8 1.394175
C5 C7 1.389539
C6 H16 1.088789
C6 H17 1.092017
C7 C9 1.387269
C8 C10 1.381655
C8 H18 1.083230
C9 H19 1.081747
C9 C12 1.381898
C10 H22 1.081746
C10 C12 1.389129
C11 H21 1.091768
C11 C13 1.517983
C11 H20 1.090170
C12 H23 1.081493
C13 H24 1.090066
C13 H26 1.089567
C13 H25 1.089676
C15 H30 1.085863
C15 H29 1.091429
C15 H28 1.090492

Total SCF energy

Value Units
Total Energy -1031.69346015 Eh
Nuclear Repulsion 1128.98648016 Eh
Electronic Energy -2160.67994032 Eh
One Electron Energy -3653.54872971 Eh
Two Electron Energy 1492.86878939 Eh
Potential Energy -2059.95620443 Eh
Kinetic Energy 1028.26274427 Eh
Virial Ratio 2.00333642
Dispersion correction -0.013164666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.79428 -5.90621 0.88807
y 5.44061 -5.84434 -0.40372
z 4.14633 -4.86613 -0.71980
μ [Debye] 3.08153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69346015 Eh
Final Single Point Energy -1031.70662482
Nuclear Repulsion 1128.98648016 Eh
Dispersion correction -0.013164666 Eh

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