GENERAL INFO

Title: S_31_P_1_31_F_P_1_31_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487563
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F4N2S
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 1.345994
N2 F3 1.369988
N2 S4 1.850420
S4 N7 1.676306
S4 F5 1.689908
S4 F6 1.694020
N7 C12 1.410249
N7 C8 1.407888
C8 H13 1.076458
C8 C9 1.327286
C9 C10 1.495082
C9 H14 1.081657
C10 H15 1.096131
C10 H16 1.096605
C10 C11 1.495066
C11 C12 1.326466
C11 H17 1.081591
C12 H18 1.076750

Total SCF energy

Value Units
Total Energy -1099.16947742 Eh
Nuclear Repulsion 931.41322690 Eh
Electronic Energy -2030.58270433 Eh
One Electron Energy -3369.27368095 Eh
Two Electron Energy 1338.69097662 Eh
Potential Energy -2196.47415766 Eh
Kinetic Energy 1097.30468024 Eh
Virial Ratio 2.00169943
MP2 Energy -1100.45516504 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.56582 20.37403 -1.19179
y -2.30552 2.08664 -0.21888
z -3.45344 3.23015 -0.22329
μ [Debye] 3.13180

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1099.16947742 Eh
Dispersion correction -0.01355982 Eh
Final Single Point Energy -1100.46872487 Eh
Nuclear Repulsion 931.4132269 Eh
MP2 Energy -1100.45516504 Eh

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