GENERAL INFO

Title: Ethiofencarb_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384230
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 1.813611
S1 C6 1.821160
O2 C14 1.357972
O2 C7 1.380559
O3 C14 1.214285
N4 H27 1.007750
N4 C14 1.333237
N4 C15 1.444302
C5 C8 1.392508
C5 C6 1.497179
C5 C7 1.392259
C6 H16 1.089968
C6 H17 1.091430
C7 C9 1.383687
C8 H18 1.083175
C8 C10 1.387877
C9 C12 1.387851
C9 H19 1.082661
C10 H22 1.081825
C10 C12 1.386869
C11 H20 1.091272
C11 C13 1.514931
C11 H21 1.091487
C12 H23 1.081832
C13 H26 1.089713
C13 H24 1.091474
C13 H25 1.090271
C15 H29 1.091084
C15 H28 1.085948
C15 H30 1.088334

Solvation input

CPCM Dielectric -0.03206874Eh

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 -1031.70956078 Eh
Nuclear Repulsion 1149.21239033 Eh
Electronic Energy -2180.92195111 Eh
One Electron Energy -3695.11879928 Eh
Two Electron Energy 1514.19684817 Eh
Potential Energy -2059.93287283 Eh
Kinetic Energy 1028.22331205 Eh
Virial Ratio 2.00339056
Dispersion correction -0.013828512 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23922 2.10028 -0.13894
y 7.37070 -7.28760 0.08310
z -3.38345 4.50623 1.12277
μ [Debye] 2.88338

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1031.70956078 Eh
Final Single Point Energy -1031.72338929
CPCM Dielectric -0.03206874 Eh
Nuclear Repulsion 1149.21239033 Eh
Dispersion correction -0.013828512 Eh

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