GENERAL INFO

Title: fenitrothion_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389751
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 1.915452
P2 O4 1.589708
P2 O5 1.588705
P2 O3 1.623316
O3 C10 1.375557
O4 C16 1.434538
O5 C17 1.434289
O6 N8 1.210809
O7 N8 1.209573
N8 C11 1.450852
C9 C12 1.391842
C9 C15 1.499361
C9 C11 1.399476
C10 C12 1.383481
C10 C13 1.385071
C11 C14 1.389816
C12 H18 1.082331
C13 H19 1.080699
C13 C14 1.379186
C14 H20 1.080389
C15 H22 1.089391
C15 H23 1.087996
C15 H21 1.089003
C16 H24 1.089677
C16 H25 1.086345
C16 H26 1.089571
C17 H29 1.089751
C17 H27 1.089688
C17 H28 1.086403

Solvation input

CPCM Dielectric -0.02604143Eh

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 -1520.71078610 Eh
Nuclear Repulsion 1537.98558697 Eh
Electronic Energy -3058.69637307 Eh
One Electron Energy -5146.60328940 Eh
Two Electron Energy 2087.90691633 Eh
Potential Energy -3036.83350517 Eh
Kinetic Energy 1516.12271907 Eh
Virial Ratio 2.00302618
Dispersion correction -0.012590016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.08043 4.54233 -2.53811
y -4.42041 4.24749 -0.17292
z -5.99553 4.68844 -1.30709
μ [Debye] 7.26989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.7107861 Eh
Final Single Point Energy -1520.72337611
CPCM Dielectric -0.02604143 Eh
Nuclear Repulsion 1537.98558697 Eh
Dispersion correction -0.012590016 Eh

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