GENERAL INFO

Title: S_27_R_1_27_R_1_27_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487509
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2S
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 2

Bond distances

Atom1 Atom2 Distance
N1 H9 1.021248
N1 H8 1.026455
N1 S2 1.576106
S2 N3 1.584844
N3 C7 1.356558
N3 C4 1.497477
C4 C5 1.328772
C4 H10 1.082369
C5 C6 1.449455
C5 H11 1.080640
C6 C7 1.380549
C6 H12 1.083150
C7 H13 1.078485

Total SCF energy

Value Units
Total Energy -661.88807812 Eh
Nuclear Repulsion 359.78655884 Eh
Electronic Energy -1021.67463696 Eh
One Electron Energy -1595.60083180 Eh
Two Electron Energy 573.92619484 Eh
Potential Energy -1322.66558395 Eh
Kinetic Energy 660.77750583 Eh
Virial Ratio 2.00168071
MP2 Energy -662.5287126 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.32668 2.60007 1.27339
y 2.02651 -1.66359 0.36291
z -1.98291 1.52477 -0.45814
μ [Debye] 3.56134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -661.88807812 Eh
Dispersion correction -0.00906679 Eh
Final Single Point Energy -662.53777938 Eh
Nuclear Repulsion 359.78655884 Eh
MP2 Energy -662.5287126 Eh

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