GENERAL INFO

Title: Ethiofencarb_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384218
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 1.819335
S1 C11 1.814763
O2 C14 1.358723
O2 C7 1.380721
O3 C14 1.214082
N4 C14 1.333698
N4 H27 1.007908
N4 C15 1.443519
C5 C6 1.497578
C5 C8 1.392482
C5 C7 1.391847
C6 H16 1.091217
C6 H17 1.090675
C7 C9 1.383653
C8 C10 1.387824
C8 H18 1.083208
C9 C12 1.387601
C9 H19 1.082768
C10 H22 1.081808
C10 C12 1.387087
C11 H21 1.090774
C11 H20 1.091239
C11 C13 1.516986
C12 H23 1.081798
C13 H25 1.090300
C13 H24 1.090029
C13 H26 1.090281
C15 H30 1.086321
C15 H29 1.091475
C15 H28 1.088026

Solvation input

CPCM Dielectric -0.03196830Eh

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 -1031.70937717 Eh
Nuclear Repulsion 1144.34149275 Eh
Electronic Energy -2176.05086992 Eh
One Electron Energy -3685.49821473 Eh
Two Electron Energy 1509.44734480 Eh
Potential Energy -2059.93244279 Eh
Kinetic Energy 1028.22306562 Eh
Virial Ratio 2.00339062
Dispersion correction -0.013154346 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.27508 -1.55226 -0.27719
y 7.81691 -7.68366 0.13325
z 5.07852 -6.18836 -1.10984
μ [Debye] 2.92731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.70937717 Eh
Final Single Point Energy -1031.72253152
CPCM Dielectric -0.0319683 Eh
Nuclear Repulsion 1144.34149275 Eh
Dispersion correction -0.013154346 Eh

Report data Creative Commons License
This HTML file Creative Commons License