GENERAL INFO

Title: Ethiofencarb_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384281
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 C11 1.812773
S1 C6 1.817635
O2 C7 1.379398
O2 C14 1.361941
O3 C14 1.199579
N4 H27 1.004779
N4 C14 1.348633
N4 C15 1.439358
C5 C7 1.390083
C5 C8 1.393198
C5 C6 1.502772
C6 H16 1.092081
C6 H17 1.087931
C7 C9 1.385650
C8 H18 1.082861
C8 C10 1.383167
C9 C12 1.382931
C9 H19 1.082070
C10 H22 1.081731
C10 C12 1.387687
C11 H20 1.091616
C11 H21 1.091285
C11 C13 1.517537
C12 H23 1.081678
C13 H25 1.089310
C13 H26 1.089669
C13 H24 1.091276
C15 H28 1.085968
C15 H30 1.091489
C15 H29 1.090065

Total SCF energy

Value Units
Total Energy -1031.69332900 Eh
Nuclear Repulsion 1127.61298409 Eh
Electronic Energy -2159.30631309 Eh
One Electron Energy -3650.66950258 Eh
Two Electron Energy 1491.36318949 Eh
Potential Energy -2059.96070077 Eh
Kinetic Energy 1028.26737177 Eh
Virial Ratio 2.00333178
Dispersion correction -0.013290269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.03180 -4.28174 0.75006
y 4.84635 -4.73645 0.10990
z -5.41757 4.29651 -1.12107
μ [Debye] 3.43985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.693329 Eh
Final Single Point Energy -1031.70661927
Nuclear Repulsion 1127.61298409 Eh
Dispersion correction -0.013290269 Eh

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