GENERAL INFO

Title: Ethiofencarb_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384222
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 1.820820
S1 C11 1.813970
O2 C14 1.355580
O2 C7 1.382468
O3 C14 1.215190
N4 H27 1.007746
N4 C14 1.332580
N4 C15 1.444173
C5 C8 1.392523
C5 C6 1.496266
C5 C7 1.393075
C6 H16 1.090847
C6 H17 1.090018
C7 C9 1.382757
C8 H18 1.083298
C8 C10 1.387921
C9 H19 1.082639
C9 C12 1.388275
C10 H22 1.081807
C10 C12 1.386176
C11 H20 1.091794
C11 C13 1.515257
C11 H21 1.091501
C12 H23 1.081652
C13 H24 1.091471
C13 H25 1.089713
C13 H26 1.090105
C15 H30 1.085547
C15 H29 1.088195
C15 H28 1.090586

Solvation input

CPCM Dielectric -0.03244595Eh

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 -1031.70895701 Eh
Nuclear Repulsion 1125.95675137 Eh
Electronic Energy -2157.66570838 Eh
One Electron Energy -3648.26232505 Eh
Two Electron Energy 1490.59661666 Eh
Potential Energy -2059.93197340 Eh
Kinetic Energy 1028.22301638 Eh
Virial Ratio 2.00339026
Dispersion correction -0.013086883 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.87656 3.93427 0.05771
y 6.74382 -6.34382 0.39999
z -0.13334 1.11239 0.97905
μ [Debye] 2.69222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.70895701 Eh
Final Single Point Energy -1031.7220439
CPCM Dielectric -0.03244595 Eh
Nuclear Repulsion 1125.95675137 Eh
Dispersion correction -0.013086883 Eh

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