GENERAL INFO

Title: fenitrothion_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389750
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 1.915724
P2 O4 1.589856
P2 O3 1.622877
P2 O5 1.588751
O3 C10 1.375645
O4 C16 1.434595
O5 C17 1.433933
O6 N8 1.210951
O7 N8 1.209355
N8 C11 1.450876
C9 C12 1.391785
C9 C15 1.499326
C9 C11 1.399127
C10 C12 1.383509
C10 C13 1.385081
C11 C14 1.389482
C12 H18 1.082346
C13 H19 1.080638
C13 C14 1.379463
C14 H20 1.080405
C15 H22 1.089348
C15 H23 1.088002
C15 H21 1.089096
C16 H26 1.089564
C16 H24 1.086148
C16 H25 1.089315
C17 H28 1.089598
C17 H29 1.086261
C17 H27 1.089455

Solvation input

CPCM Dielectric -0.02600264Eh

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 -1520.71072826 Eh
Nuclear Repulsion 1536.99067799 Eh
Electronic Energy -3057.70140625 Eh
One Electron Energy -5144.61513071 Eh
Two Electron Energy 2086.91372446 Eh
Potential Energy -3036.83375704 Eh
Kinetic Energy 1516.12302878 Eh
Virial Ratio 2.00302594
Dispersion correction -0.012564607 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.10519 4.56978 -2.53541
y -4.37320 4.19275 -0.18045
z -6.13476 4.82020 -1.31456
μ [Debye] 7.27369

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71072826 Eh
Final Single Point Energy -1520.72329287
CPCM Dielectric -0.02600264 Eh
Nuclear Repulsion 1536.99067799 Eh
Dispersion correction -0.012564607 Eh

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