GENERAL INFO

Title: tolclofosmethyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397607
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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
Cl1 C10 1.723180
Cl2 C11 1.722277
S3 P4 1.910569
P4 O6 1.586684
P4 O5 1.627875
P4 O7 1.593468
O5 C8 1.361236
O6 C15 1.431915
O7 C16 1.430713
C8 C11 1.390914
C8 C10 1.387445
C9 C14 1.498143
C9 C13 1.391904
C9 C12 1.389161
C10 C12 1.385877
C11 C13 1.382215
C12 H17 1.082300
C13 H18 1.082548
C14 H21 1.089890
C14 H20 1.088944
C14 H19 1.091801
C15 H22 1.089772
C15 H23 1.086679
C15 H24 1.090047
C16 H25 1.090426
C16 H27 1.087205
C16 H26 1.090446

Solvation input

CPCM Dielectric -0.01704084Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2235.40545766 Eh
Nuclear Repulsion 1753.03964167 Eh
Electronic Energy -3988.44509934 Eh
One Electron Energy -6568.45072540 Eh
Two Electron Energy 2580.00562607 Eh
Potential Energy -4465.60194347 Eh
Kinetic Energy 2230.19648580 Eh
Virial Ratio 2.00233566
Dispersion correction -0.013845032 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.28592 -4.80766 1.47826
y -9.52460 7.87887 -1.64573
z 5.51006 -4.93390 0.57616
μ [Debye] 5.81045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2235.40545766 Eh
Final Single Point Energy -2235.4193027
CPCM Dielectric -0.01704084 Eh
Nuclear Repulsion 1753.03964167 Eh
Dispersion correction -0.013845032 Eh

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