GENERAL INFO

Title: S_32_P_1_32_F_P_1_32_F_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487574
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2S
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
F1 S2 1.715592
S2 N3 1.698737
S2 F9 1.715478
S2 N10 1.698754
N3 C4 1.406041
N3 C8 1.403474
C4 C5 1.327429
C4 H16 1.078407
C5 H17 1.081603
C5 C6 1.496543
C6 H18 1.097004
C6 H19 1.096239
C6 C7 1.496371
C7 C8 1.327192
C7 H20 1.081725
C8 H21 1.078818
N10 C15 1.405598
N10 C11 1.403337
C11 C12 1.327273
C11 H22 1.078705
C12 H23 1.081679
C12 C13 1.496751
C13 C14 1.496441
C13 H24 1.096415
C13 H25 1.096884
C14 C15 1.327377
C14 H26 1.081653
C15 H27 1.078447

Total SCF energy

Value Units
Total Energy -1093.63978272 Eh
Nuclear Repulsion 1200.16715834 Eh
Electronic Energy -2293.80694106 Eh
One Electron Energy -3886.14055252 Eh
Two Electron Energy 1592.33361146 Eh
Potential Energy -2181.54970335 Eh
Kinetic Energy 1087.90992063 Eh
Virial Ratio 2.00526685

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.21856 -0.20042 0.01815
y 9.68217 -9.16928 0.51289
z -3.97785 3.76752 -0.21034
μ [Debye] 1.40978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1093.63978272 Eh
Dispersion correction -0.01889754 Eh
Final Single Point Energy -1093.60062834 Eh
Nuclear Repulsion 1200.16715834 Eh

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