GENERAL INFO

Title: S_17_R_1_17_R_1_17_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487377
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2S
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 S6 1.557613
N1 H12 1.024248
N1 C2 1.548765
C2 C4 1.514744
C2 C5 1.524918
C2 C3 1.525069
C3 H15 1.090601
C3 H13 1.089383
C3 H14 1.090641
C4 H18 1.089968
C4 H16 1.093800
C4 H17 1.093509
C5 H20 1.090792
C5 H21 1.090628
C5 H19 1.089396
S6 N7 1.557512
N7 H22 1.024298
N7 C8 1.548630
C8 C10 1.514772
C8 C11 1.524741
C8 C9 1.525123
C9 H23 1.089348
C9 H24 1.090589
C9 H25 1.090717
C10 H26 1.089807
C10 H27 1.093527
C10 H28 1.093595
C11 H31 1.090657
C11 H29 1.089435
C11 H30 1.090802

Total SCF energy

Value Units
Total Energy -822.30214472 Eh
Nuclear Repulsion 792.42581776 Eh
Electronic Energy -1614.72796248 Eh
One Electron Energy -2664.35335671 Eh
Two Electron Energy 1049.62539423 Eh
Potential Energy -1643.01935079 Eh
Kinetic Energy 820.71720607 Eh
Virial Ratio 2.00193116
MP2 Energy -823.35621967 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.00474 0.03240 0.02766
y 0.05817 -0.84130 -0.78312
z 0.02036 -0.04782 -0.02745
μ [Debye] 1.99300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -822.30214472 Eh
Dispersion correction -0.0195058 Eh
Final Single Point Energy -823.37572548 Eh
Nuclear Repulsion 792.42581776 Eh
MP2 Energy -823.35621967 Eh

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