GENERAL INFO

Title: fenitrothion_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389740
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 1.915193
P2 O4 1.590303
P2 O5 1.588799
P2 O3 1.622657
O3 C10 1.375501
O4 C16 1.434831
O5 C17 1.434082
O6 N8 1.210764
O7 N8 1.209331
N8 C11 1.450852
C9 C15 1.499224
C9 C12 1.391516
C9 C11 1.398535
C10 C13 1.385063
C10 C12 1.383748
C11 C14 1.389016
C12 H18 1.082361
C13 H19 1.080679
C13 C14 1.379730
C14 H20 1.080602
C15 H23 1.088977
C15 H21 1.088056
C15 H22 1.089461
C16 H25 1.089420
C16 H26 1.086169
C16 H24 1.089461
C17 H28 1.089473
C17 H29 1.089234
C17 H27 1.086325

Solvation input

CPCM Dielectric -0.02635773Eh

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 -1520.71077585 Eh
Nuclear Repulsion 1537.03623056 Eh
Electronic Energy -3057.74700641 Eh
One Electron Energy -5144.71181824 Eh
Two Electron Energy 2086.96481184 Eh
Potential Energy -3036.83456124 Eh
Kinetic Energy 1516.12378540 Eh
Virial Ratio 2.00302547
Dispersion correction -0.012619224 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.23553 4.69642 -2.53911
y -4.77989 4.54121 -0.23868
z -5.67391 4.41229 -1.26162
μ [Debye] 7.23218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71077585 Eh
Final Single Point Energy -1520.72339507
CPCM Dielectric -0.02635773 Eh
Nuclear Repulsion 1537.03623056 Eh
Dispersion correction -0.012619224 Eh

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