GENERAL INFO

Title: S_30_P_1_30_F_1_P_1_30_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487548
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8FN2S
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
N1 H11 1.015527
N1 H10 1.015209
N1 S2 1.648868
S2 F3 1.613138
S2 N4 1.591208
N4 C9 1.428085
N4 C5 1.432848
C5 C6 1.321706
C5 H12 1.081310
C6 C7 1.489812
C6 H13 1.081431
C7 C8 1.489817
C7 H14 1.095492
C7 H15 1.094567
C8 C9 1.324651
C8 H16 1.081846
C9 H17 1.078033

Total SCF energy

Value Units
Total Energy -801.24606392 Eh
Nuclear Repulsion 561.51656785 Eh
Electronic Energy -1362.76263177 Eh
One Electron Energy -2200.17394023 Eh
Two Electron Energy 837.41130846 Eh
Potential Energy -1601.05805975 Eh
Kinetic Energy 799.81199583 Eh
Virial Ratio 2.00179301
MP2 Energy -802.11297512 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.81765 10.14427 0.32662
y 3.43958 -2.78364 0.65595
z 0.69688 0.30741 1.00429
μ [Debye] 3.15996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -801.24606392 Eh
Dispersion correction -0.01230447 Eh
Final Single Point Energy -802.12527959 Eh
Nuclear Repulsion 561.51656785 Eh
MP2 Energy -802.11297512 Eh

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