GENERAL INFO

Title: ETHOPROPHOS_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285620
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H20O2PS2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
S1 P3 2.022921
S1 C6 1.837114
S2 P3 2.230942
S2 C7 1.819299
S2 H33 1.343988
P3 O4 1.556813
P3 O5 1.452816
O4 C12 1.476944
C6 C8 1.523269
C6 H14 1.089118
C6 H15 1.087878
C7 C9 1.523642
C7 H16 1.091360
C7 H17 1.088052
C8 C10 1.524164
C8 H18 1.092494
C8 H19 1.091925
C9 C11 1.524778
C9 H21 1.092532
C9 H20 1.091635
C10 H24 1.090853
C10 H22 1.090703
C10 H23 1.088816
C11 H25 1.090581
C11 H27 1.090547
C11 H26 1.088456
C12 C13 1.502602
C12 H28 1.090007
C12 H29 1.088716
C13 H30 1.089934
C13 H31 1.089139
C13 H32 1.089028

Total SCF energy

Value Units
Total Energy -1605.00570389 Eh
Nuclear Repulsion 1255.33040368 Eh
Electronic Energy -2860.33610757 Eh
One Electron Energy -4684.51460684 Eh
Two Electron Energy 1824.17849927 Eh
Potential Energy -3205.76555798 Eh
Kinetic Energy 1600.75985408 Eh
Virial Ratio 2.00265240
Dispersion correction -0.012249405 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.97199 2.49529 -1.47670
y -4.48087 4.02569 -0.45518
z -8.44240 7.96919 -0.47321
μ [Debye] 4.10777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1605.00570389 Eh
Final Single Point Energy -1605.01797975
Nuclear Repulsion 1255.33040368 Eh
Zero point vibrational energy 0.28155373 Eh
Dispersion correction -0.012249405 Eh
Total enthalpy -1604.71617991 Eh
Final Gibbs free energy -1604.78295598 Eh

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