GENERAL INFO

Title: Omethoate_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381939
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 P2 2.078440
S1 C8 1.824972
P2 O4 1.590962
P2 O3 1.600129
P2 O5 1.479020
O3 C10 1.435534
O4 C11 1.431890
O6 C9 1.221367
N7 H15 1.007631
N7 C9 1.336557
N7 C12 1.442794
C8 H13 1.091006
C8 H14 1.088780
C8 C9 1.516228
C10 H18 1.086968
C10 H16 1.090915
C10 H17 1.089693
C11 H21 1.090705
C11 H19 1.087340
C11 H20 1.090211
C12 H24 1.086591
C12 H23 1.091982
C12 H22 1.089167

Solvation input

CPCM Dielectric -0.03865254Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1293.17669918 Eh
Nuclear Repulsion 1062.71584757 Eh
Electronic Energy -2355.89254675 Eh
One Electron Energy -3893.13737660 Eh
Two Electron Energy 1537.24482985 Eh
Potential Energy -2582.52597998 Eh
Kinetic Energy 1289.34928080 Eh
Virial Ratio 2.00296849
Dispersion correction -0.010602463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.67486 4.90941 0.23455
y 8.30215 -7.13491 1.16723
z -3.80214 3.71910 -0.08304
μ [Debye] 3.03353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17669918 Eh
Final Single Point Energy -1293.18730164
CPCM Dielectric -0.03865254 Eh
Nuclear Repulsion 1062.71584757 Eh
Dispersion correction -0.010602463 Eh

Report data Creative Commons License
This HTML file Creative Commons License