GENERAL INFO

Title: Ethiofencarb_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384233
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 1.816744
S1 C6 1.824455
O2 C14 1.358545
O2 C7 1.380620
O3 C14 1.213054
N4 C14 1.335056
N4 H27 1.008486
N4 C15 1.444640
C5 C8 1.392232
C5 C6 1.497033
C5 C7 1.392016
C6 H17 1.090506
C6 H16 1.090213
C7 C9 1.383979
C8 H18 1.083133
C8 C10 1.387074
C9 C12 1.387010
C9 H19 1.082508
C10 C12 1.387875
C10 H22 1.081771
C11 C13 1.516161
C11 H20 1.091029
C11 H21 1.091595
C12 H23 1.081767
C13 H26 1.091593
C13 H24 1.090487
C13 H25 1.089445
C15 H29 1.086071
C15 H28 1.087878
C15 H30 1.091405

Solvation input

CPCM Dielectric -0.03618790Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1031.70851661 Eh
Nuclear Repulsion 1138.73365994 Eh
Electronic Energy -2170.44217655 Eh
One Electron Energy -3674.04967965 Eh
Two Electron Energy 1503.60750311 Eh
Potential Energy -2059.93002813 Eh
Kinetic Energy 1028.22151152 Eh
Virial Ratio 2.00339130
Dispersion correction -0.013288948 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.98069 -5.64130 0.33939
y 11.33903 -9.88029 1.45874
z 3.56404 -1.56712 1.99691
μ [Debye] 6.34472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.70851661 Eh
Final Single Point Energy -1031.72180556
CPCM Dielectric -0.0361879 Eh
Nuclear Repulsion 1138.73365994 Eh
Dispersion correction -0.013288948 Eh

Report data Creative Commons License
This HTML file Creative Commons License