GENERAL INFO

Title: fenitrothion_CONF52_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389760
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 1.910035
P2 O4 1.585276
P2 O5 1.590081
P2 O3 1.633167
O3 C10 1.367733
O4 C16 1.437049
O5 C17 1.432069
O6 N8 1.210429
O7 N8 1.208760
N8 C11 1.453071
C9 C12 1.392878
C9 C15 1.499877
C9 C11 1.402511
C10 C13 1.384811
C10 C12 1.383456
C11 C14 1.391433
C12 H18 1.082942
C13 C14 1.377779
C13 H19 1.081479
C14 H20 1.079958
C15 H23 1.089094
C15 H22 1.088555
C15 H21 1.089447
C16 H25 1.086938
C16 H24 1.089107
C16 H26 1.090094
C17 H28 1.090706
C17 H27 1.090093
C17 H29 1.086888

Solvation input

CPCM Dielectric -0.02630708Eh

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 -1520.71843584 Eh
Nuclear Repulsion 1544.56159124 Eh
Electronic Energy -3065.28002708 Eh
One Electron Energy -5159.50348510 Eh
Two Electron Energy 2094.22345802 Eh
Potential Energy -3036.83359925 Eh
Kinetic Energy 1516.11516341 Eh
Virial Ratio 2.00303623
Dispersion correction -0.013330128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.68049 4.21159 -2.46890
y -2.95187 3.16885 0.21698
z -9.22691 6.85718 -2.36973
μ [Debye] 8.71588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1520.71843584 Eh
Final Single Point Energy -1520.73176597
CPCM Dielectric -0.02630708 Eh
Nuclear Repulsion 1544.56159124 Eh
Dispersion correction -0.013330128 Eh

Report data Creative Commons License
This HTML file Creative Commons License