GENERAL INFO

Title: Ethiofencarb_CONF90_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384273
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 1.817207
S1 C11 1.813218
O2 C7 1.371654
O2 C14 1.355975
O3 C14 1.202277
N4 H27 1.005460
N4 C15 1.439358
N4 C14 1.348127
C5 C6 1.499064
C5 C8 1.391352
C5 C7 1.394900
C6 H16 1.090700
C6 H17 1.091932
C7 C9 1.383500
C8 H18 1.083465
C8 C10 1.386362
C9 C12 1.385961
C9 H19 1.082136
C10 C12 1.384417
C10 H22 1.081644
C11 H20 1.092369
C11 H21 1.090968
C11 C13 1.518355
C12 H23 1.081668
C13 H24 1.089750
C13 H25 1.089928
C13 H26 1.089830
C15 H30 1.092483
C15 H29 1.088767
C15 H28 1.086467

Total SCF energy

Value Units
Total Energy -1031.69286465 Eh
Nuclear Repulsion 1131.90487939 Eh
Electronic Energy -2163.59774404 Eh
One Electron Energy -3659.39209552 Eh
Two Electron Energy 1495.79435148 Eh
Potential Energy -2059.96325230 Eh
Kinetic Energy 1028.27038766 Eh
Virial Ratio 2.00332838
Dispersion correction -0.012676923 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.12483 1.10770 -0.01713
y 8.36271 -7.96942 0.39329
z 3.17101 -2.42344 0.74758
μ [Debye] 2.14754

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69286465 Eh
Final Single Point Energy -1031.70554157
Nuclear Repulsion 1131.90487939 Eh
Dispersion correction -0.012676923 Eh

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