GENERAL INFO

Title: Ethiofencarb_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384282
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 1.819957
S1 C11 1.812195
O2 C7 1.370585
O2 C14 1.356087
O3 C14 1.202108
N4 C15 1.440631
N4 C14 1.347804
N4 H27 1.005419
C5 C8 1.392583
C5 C6 1.500547
C5 C7 1.396026
C6 H16 1.090805
C6 H17 1.091114
C7 C9 1.384782
C8 C10 1.385373
C8 H18 1.083520
C9 C12 1.385305
C9 H19 1.082062
C10 C12 1.384444
C10 H22 1.081597
C11 C13 1.517319
C11 H21 1.091502
C11 H20 1.091462
C12 H23 1.081652
C13 H24 1.089940
C13 H25 1.089308
C13 H26 1.091189
C15 H30 1.087602
C15 H28 1.087163
C15 H29 1.092297

Total SCF energy

Value Units
Total Energy -1031.69219969 Eh
Nuclear Repulsion 1148.69390079 Eh
Electronic Energy -2180.38610048 Eh
One Electron Energy -3692.93297243 Eh
Two Electron Energy 1512.54687194 Eh
Potential Energy -2059.96519382 Eh
Kinetic Energy 1028.27299413 Eh
Virial Ratio 2.00332519
Dispersion correction -0.013761344 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.18678 2.94599 -0.24079
y 7.65559 -7.20293 0.45265
z -0.44681 -0.33041 -0.77722
μ [Debye] 2.36667

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.69219969 Eh
Final Single Point Energy -1031.70596103
Nuclear Repulsion 1148.69390079 Eh
Dispersion correction -0.013761344 Eh

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