GENERAL INFO

Title: Omethoate_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381936
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 2.090960
S1 C8 1.823451
P2 O4 1.587250
P2 O5 1.475862
P2 O3 1.591859
O3 C10 1.434905
O4 C11 1.429993
O6 C9 1.222178
N7 C9 1.334785
N7 H15 1.006881
N7 C12 1.443071
C8 C9 1.520090
C8 H13 1.087911
C8 H14 1.092874
C10 H16 1.090653
C10 H18 1.089371
C10 H17 1.086671
C11 H21 1.089552
C11 H19 1.091342
C11 H20 1.087084
C12 H23 1.086505
C12 H24 1.090863
C12 H22 1.090764

Solvation input

CPCM Dielectric -0.04119276Eh

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 -1293.17686896 Eh
Nuclear Repulsion 1059.47873232 Eh
Electronic Energy -2352.65560128 Eh
One Electron Energy -3886.27485774 Eh
Two Electron Energy 1533.61925646 Eh
Potential Energy -2582.53678571 Eh
Kinetic Energy 1289.35991676 Eh
Virial Ratio 2.00296035
Dispersion correction -0.010521890 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.34998 1.74393 2.09390
y 0.35316 -1.81961 -1.46646
z 9.59762 -6.72783 2.86979
μ [Debye] 9.76879

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17686896 Eh
Final Single Point Energy -1293.18739085
CPCM Dielectric -0.04119276 Eh
Nuclear Repulsion 1059.47873232 Eh
Dispersion correction -0.010521890 Eh

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