GENERAL INFO

Title: S_38_P_1_38_F_1_P_1_38_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487644
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H11FPS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 2.144430
S1 F2 1.603203
S1 H8 1.348499
P3 C6 1.844133
P3 C4 1.843807
C4 H9 1.094128
C4 H10 1.091398
C4 C5 1.524844
C5 H12 1.089187
C5 H11 1.090290
C5 H13 1.088383
C6 H15 1.091812
C6 H14 1.090339
C6 C7 1.531389
C7 H17 1.089046
C7 H16 1.089594
C7 H18 1.088472

Total SCF energy

Value Units
Total Energy -996.91238818 Eh
Nuclear Repulsion 494.34416194 Eh
Electronic Energy -1491.25655011 Eh
One Electron Energy -2342.36754322 Eh
Two Electron Energy 851.11099311 Eh
Potential Energy -1992.57876572 Eh
Kinetic Energy 995.66637754 Eh
Virial Ratio 2.00125143
MP2 Energy -997.59459682 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.38502 -2.09647 0.28855
y -12.46448 12.67901 0.21453
z -0.53663 0.14768 -0.38895
μ [Debye] 1.34635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -996.91238818 Eh
Dispersion correction -0.01359836 Eh
Final Single Point Energy -997.60819517 Eh
Nuclear Repulsion 494.34416194 Eh
MP2 Energy -997.59459682 Eh

Report data Creative Commons License
This HTML file Creative Commons License