GENERAL INFO

Title: S_20_R_1_20_R_1_20_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487424
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2S
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 S4 1.561123
N1 C2 1.504803
N1 H8 1.025467
C2 C3 1.505530
C2 H10 1.093458
C2 H9 1.093508
C3 H12 1.090474
C3 H11 1.093023
C3 H13 1.092928
S4 N5 1.561155
N5 C6 1.504149
N5 H14 1.025481
C6 C7 1.505260
C6 H16 1.093542
C6 H15 1.093420
C7 H19 1.092940
C7 H17 1.090272
C7 H18 1.092961

Total SCF energy

Value Units
Total Energy -665.55549657 Eh
Nuclear Repulsion 405.56710590 Eh
Electronic Energy -1071.12260247 Eh
One Electron Energy -1689.75466247 Eh
Two Electron Energy 618.63206000 Eh
Potential Energy -1328.45009167 Eh
Kinetic Energy 662.89459511 Eh
Virial Ratio 2.00401406

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.25182 0.38038 0.12855
y 2.89414 -4.40598 -1.51183
z 0.15725 -0.26169 -0.10444
μ [Debye] 3.86577

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.55549657 Eh
Dispersion correction -0.00902623 Eh
Final Single Point Energy -665.53357265 Eh
Nuclear Repulsion 405.5671059 Eh

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