GENERAL INFO

Title: S_30_P_1_30_F_P_1_30_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487550
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.008198
N1 H11 1.008515
N1 S2 1.667769
S2 N5 1.692752
S2 F3 1.721291
S2 F4 1.710518
N5 C6 1.396582
N5 C10 1.400017
C6 H13 1.078937
C6 C7 1.328116
C7 H14 1.081662
C7 C8 1.498934
C8 H16 1.096208
C8 H15 1.097212
C8 C9 1.498005
C9 C10 1.327728
C9 H17 1.081567
C10 H18 1.079898

Total SCF energy

Value Units
Total Energy -901.16240810 Eh
Nuclear Repulsion 692.49789746 Eh
Electronic Energy -1593.66030556 Eh
One Electron Energy -2616.50346768 Eh
Two Electron Energy 1022.84316212 Eh
Potential Energy -1798.19065009 Eh
Kinetic Energy 897.02824199 Eh
Virial Ratio 2.00460874

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.78607 10.22430 0.43823
y 1.77776 -1.54233 0.23543
z 4.84853 -4.60147 0.24706
μ [Debye] 1.41182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -901.1624081 Eh
Dispersion correction -0.01079032 Eh
Final Single Point Energy -901.12994667 Eh
Nuclear Repulsion 692.49789746 Eh

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