GENERAL INFO

Title: fenitrothion_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389731
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12NO5PS
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 1.911878
P2 O3 1.632677
P2 O4 1.589318
P2 O5 1.585711
O3 C10 1.372237
O4 C16 1.434549
O5 C17 1.439226
O6 N8 1.211294
O7 N8 1.209499
N8 C11 1.450704
C9 C15 1.499485
C9 C12 1.391675
C9 C11 1.400735
C10 C13 1.385415
C10 C12 1.383693
C11 C14 1.390457
C12 H18 1.081799
C13 C14 1.379028
C13 H19 1.081663
C14 H20 1.080154
C15 H23 1.088847
C15 H21 1.088071
C15 H22 1.089377
C16 H24 1.090087
C16 H25 1.089420
C16 H26 1.086247
C17 H27 1.086288
C17 H29 1.089438
C17 H28 1.088469

Solvation input

CPCM Dielectric -0.03091246Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1520.71118672 Eh
Nuclear Repulsion 1544.58755916 Eh
Electronic Energy -3065.29874588 Eh
One Electron Energy -5159.54625610 Eh
Two Electron Energy 2094.24751023 Eh
Potential Energy -3036.82308416 Eh
Kinetic Energy 1516.11189744 Eh
Virial Ratio 2.00303361
Dispersion correction -0.013364299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.71806 3.36013 -2.35793
y -2.16259 2.43839 0.27580
z -7.03986 4.71560 -2.32426
μ [Debye] 8.44478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71118672 Eh
Final Single Point Energy -1520.72455102
CPCM Dielectric -0.03091246 Eh
Nuclear Repulsion 1544.58755916 Eh
Dispersion correction -0.013364299 Eh

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