GENERAL INFO

Title: Ethoprophos_CONF153_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383939
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 1.835125
S1 P3 2.085613
S2 C7 1.836331
S2 P3 2.076374
P3 O4 1.595266
P3 O5 1.482060
O4 C12 1.438272
C6 H14 1.092063
C6 C8 1.517783
C6 H15 1.089047
C7 C9 1.517642
C7 H17 1.091387
C7 H16 1.090825
C8 H18 1.092056
C8 H19 1.093945
C8 C10 1.518300
C9 H20 1.093969
C9 H21 1.090771
C9 C11 1.518851
C10 H23 1.090625
C10 H24 1.091152
C10 H22 1.091885
C11 H26 1.091289
C11 H27 1.090642
C11 H25 1.091972
C12 H29 1.092966
C12 H28 1.092033
C12 C13 1.506759
C13 H32 1.090677
C13 H30 1.090397
C13 H31 1.090372

Solvation input

CPCM Dielectric -0.02081642Eh

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 -1604.69134537 Eh
Nuclear Repulsion 1293.16111143 Eh
Electronic Energy -2897.85245679 Eh
One Electron Energy -4780.40235319 Eh
Two Electron Energy 1882.54989640 Eh
Potential Energy -3205.00654103 Eh
Kinetic Energy 1600.31519566 Eh
Virial Ratio 2.00273455
Dispersion correction -0.014086910 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.02324 -4.43837 0.58487
y -1.76667 1.84275 0.07608
z -0.99893 2.49684 1.49792
μ [Debye] 4.09191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.69134537 Eh
Final Single Point Energy -1604.70543228
CPCM Dielectric -0.02081642 Eh
Nuclear Repulsion 1293.16111143 Eh
Dispersion correction -0.014086910 Eh

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