GENERAL INFO

Title: Ethoprophos_CONF502_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383917
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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 C6 1.835807
S1 P3 2.077169
S2 C7 1.835232
S2 P3 2.080724
P3 O5 1.487669
P3 O4 1.600292
O4 C12 1.446144
C6 H15 1.091419
C6 H14 1.090752
C6 C8 1.517344
C7 C9 1.517002
C7 H16 1.091777
C7 H17 1.089803
C8 H18 1.091089
C8 H19 1.092466
C8 C10 1.520795
C9 H21 1.091119
C9 H20 1.092067
C9 C11 1.521483
C10 H22 1.091470
C10 H24 1.090426
C10 H23 1.091426
C11 H26 1.090611
C11 H25 1.091396
C11 H27 1.091448
C12 H28 1.089158
C12 H29 1.090996
C12 C13 1.508608
C13 H31 1.090916
C13 H30 1.089745
C13 H32 1.090161

Solvation input

CPCM Dielectric -0.01835690Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1604.68996272 Eh
Nuclear Repulsion 1282.42906361 Eh
Electronic Energy -2887.11902633 Eh
One Electron Energy -4759.18892449 Eh
Two Electron Energy 1872.06989816 Eh
Potential Energy -3204.99943018 Eh
Kinetic Energy 1600.30946746 Eh
Virial Ratio 2.00273728
Dispersion correction -0.013520634 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.98806 -2.87483 0.11322
y 11.22806 -11.22259 0.00546
z -9.52749 9.49398 -0.03351
μ [Debye] 0.30045

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.68996272 Eh
Final Single Point Energy -1604.70348336
CPCM Dielectric -0.0183569 Eh
Nuclear Repulsion 1282.42906361 Eh
Dispersion correction -0.013520634 Eh

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