GENERAL INFO

Title: S_20_P_1_20_F_P_1_20_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487419
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12F2N2S
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
N1 S4 1.673390
N1 H10 1.010175
N1 C2 1.458402
C2 H11 1.094570
C2 H12 1.087058
C2 C3 1.518384
C3 H13 1.089791
C3 H15 1.091678
C3 H14 1.089327
S4 N7 1.697069
S4 F6 1.698082
S4 F5 1.746309
N7 C8 1.462558
N7 H16 1.010922
C8 H17 1.086872
C8 H18 1.095857
C8 C9 1.518440
C9 H20 1.091777
C9 H21 1.089807
C9 H19 1.089059

Total SCF energy

Value Units
Total Energy -865.57833535 Eh
Nuclear Repulsion 642.03484185 Eh
Electronic Energy -1507.61317721 Eh
One Electron Energy -2468.02544186 Eh
Two Electron Energy 960.41226465 Eh
Potential Energy -1729.69112373 Eh
Kinetic Energy 864.11278838 Eh
Virial Ratio 2.00169601
MP2 Energy -866.55298766 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.44280 -0.18646 0.25634
y 2.17109 -2.13901 0.03208
z 12.74582 -11.78435 0.96146
μ [Debye] 2.53052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -865.57833535 Eh
Dispersion correction -0.01159611 Eh
Final Single Point Energy -866.56458377 Eh
Nuclear Repulsion 642.03484185 Eh
MP2 Energy -866.55298766 Eh

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