GENERAL INFO

Title: S_31_P_1_31_O_P_1_31_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487566
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OS
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 0

Bond distances

Atom1 Atom2 Distance
F1 N2 1.371966
N2 F3 1.376728
N2 S4 1.851651
S4 N5 1.663179
S4 O11 1.460396
N5 C6 1.401031
N5 C10 1.402995
C6 H12 1.081704
C6 C7 1.326298
C7 C8 1.499066
C7 H13 1.081292
C8 H14 1.095899
C8 H15 1.096615
C8 C9 1.499211
C9 H16 1.081477
C9 C10 1.326804
C10 H17 1.079989

Total SCF energy

Value Units
Total Energy -974.91633003 Eh
Nuclear Repulsion 766.59670202 Eh
Electronic Energy -1741.51303204 Eh
One Electron Energy -2864.74133498 Eh
Two Electron Energy 1123.22830293 Eh
Potential Energy -1948.12674911 Eh
Kinetic Energy 973.21041908 Eh
Virial Ratio 2.00175287
MP2 Energy -976.04611422 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.15043 16.81401 -1.33642
y -0.30550 -0.40362 -0.70912
z -0.81105 0.49742 -0.31363
μ [Debye] 3.92725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -974.91633003 Eh
Dispersion correction -0.01307669 Eh
Final Single Point Energy -976.05919091 Eh
Nuclear Repulsion 766.59670202 Eh
MP2 Energy -976.04611422 Eh

Report data Creative Commons License
This HTML file Creative Commons License