GENERAL INFO

Title: S_16_P_1_16_F_1_P_1_16_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487356
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12FN2S
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
C1 N2 1.469222
C1 H9 1.089669
C1 H10 1.087428
C1 H11 1.089230
N2 S4 1.600404
N2 C3 1.459270
C3 H13 1.090323
C3 H12 1.086828
C3 H14 1.087488
S4 F5 1.623470
S4 N6 1.604147
N6 C8 1.472294
N6 C7 1.467921
C7 H17 1.085304
C7 H16 1.087961
C7 H15 1.089921
C8 H18 1.087865
C8 H19 1.087583
C8 H20 1.089931

Total SCF energy

Value Units
Total Energy -765.64505810 Eh
Nuclear Repulsion 545.90320489 Eh
Electronic Energy -1311.54826298 Eh
One Electron Energy -2121.28196834 Eh
Two Electron Energy 809.73370536 Eh
Potential Energy -1529.95333196 Eh
Kinetic Energy 764.30827386 Eh
Virial Ratio 2.00174901
MP2 Energy -766.4658826 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.18651 1.00409 -0.18242
y -2.61755 2.66230 0.04475
z -8.14685 7.27242 -0.87443
μ [Debye] 2.27332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -765.6450581 Eh
Dispersion correction -0.0122146 Eh
Final Single Point Energy -766.47809721 Eh
Nuclear Repulsion 545.90320489 Eh
MP2 Energy -766.4658826 Eh

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