GENERAL INFO

Title: Ethoprophos_CONF228_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383859
Program: Orca 5.0.4 - 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 1.835722
S1 P3 2.077689
S2 C7 1.841936
S2 P3 2.075932
P3 O5 1.487020
P3 O4 1.596712
O4 C12 1.443598
C6 H14 1.089583
C6 H15 1.091499
C6 C8 1.516651
C7 C9 1.518687
C7 H16 1.089324
C7 H17 1.090478
C8 H18 1.091551
C8 H19 1.091882
C8 C10 1.521810
C9 H21 1.092711
C9 H20 1.093684
C9 C11 1.518484
C10 H23 1.091131
C10 H22 1.091047
C10 H24 1.089870
C11 H25 1.091059
C11 H27 1.090769
C11 H26 1.090052
C12 H28 1.089207
C12 H29 1.092015
C12 C13 1.507531
C13 H31 1.090134
C13 H30 1.089614
C13 H32 1.090255

Solvation input

CPCM Dielectric -0.02734922Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1604.67904187 Eh
Nuclear Repulsion 1296.76870013 Eh
Electronic Energy -2901.44774199 Eh
One Electron Energy -4787.83846616 Eh
Two Electron Energy 1886.39072417 Eh
Potential Energy -3204.99813392 Eh
Kinetic Energy 1600.31909205 Eh
Virial Ratio 2.00272443
Dispersion correction -0.014140743 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.47222 -0.88102 -0.40880
y 11.38033 -11.56402 -0.18369
z 2.64210 -0.88721 1.75489
μ [Debye] 4.60374

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1604.67904187 Eh
Final Single Point Energy -1604.69318261
CPCM Dielectric -0.02734922 Eh
Nuclear Repulsion 1296.76870013 Eh
Dispersion correction -0.014140743 Eh

Report data Creative Commons License
This HTML file Creative Commons License