GENERAL INFO

Title: S_32_P_1_32_F_1_P_1_32_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487572
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12FN2S
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
F1 S2 1.608499
S2 N9 1.592701
S2 N3 1.682816
N3 C8 1.432261
N3 C4 1.433605
C4 H15 1.081132
C4 C5 1.325081
C5 C6 1.492494
C5 H16 1.082000
C6 H17 1.096247
C6 H18 1.092917
C6 C7 1.492846
C7 H19 1.081945
C7 C8 1.325426
C8 H20 1.079084
N9 C10 1.425024
N9 C14 1.429183
C10 C11 1.324413
C10 H21 1.079062
C11 H22 1.081637
C11 C12 1.491150
C12 H23 1.094594
C12 C13 1.491793
C12 H24 1.095234
C13 C14 1.321837
C13 H25 1.081272
C14 H26 1.081102

Total SCF energy

Value Units
Total Energy -993.57081418 Eh
Nuclear Repulsion 1034.51381628 Eh
Electronic Energy -2028.08463046 Eh
One Electron Energy -3397.25567498 Eh
Two Electron Energy 1369.17104452 Eh
Potential Energy -1985.22820192 Eh
Kinetic Energy 991.65738774 Eh
Virial Ratio 2.00192952
MP2 Energy -994.85035396 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.22466 1.07018 -0.15447
y 8.20545 -7.43216 0.77329
z -6.02136 6.00381 -0.01755
μ [Debye] 2.00487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -993.57081418 Eh
Dispersion correction -0.02176031 Eh
Final Single Point Energy -994.87211427 Eh
Nuclear Repulsion 1034.51381628 Eh
MP2 Energy -994.85035396 Eh

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