GENERAL INFO

Title: S_21_P_1_21_O_P_1_21_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487433
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H16N2OS
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 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.453975
N1 H11 1.014350
N1 S4 1.716271
C2 H13 1.092196
C2 H12 1.091589
C2 C3 1.523239
C3 H15 1.090452
C3 H14 1.090386
C3 H16 1.091240
S4 N5 1.674948
S4 O10 1.477963
N5 C6 1.454573
N5 C8 1.457126
C6 H17 1.092656
C6 C7 1.522992
C6 H18 1.092539
C7 H21 1.090467
C7 H20 1.090026
C7 H19 1.089715
C8 H23 1.094131
C8 C9 1.519006
C8 H22 1.089374
C9 H26 1.089442
C9 H25 1.090912
C9 H24 1.090513

Total SCF energy

Value Units
Total Energy -819.80824098 Eh
Nuclear Repulsion 722.26034950 Eh
Electronic Energy -1542.06859048 Eh
One Electron Energy -2556.74656329 Eh
Two Electron Energy 1014.67797281 Eh
Potential Energy -1635.70857709 Eh
Kinetic Energy 815.90033611 Eh
Virial Ratio 2.00478968

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.63229 3.79166 0.15936
y -2.20465 1.99645 -0.20820
z 9.31363 -8.05026 1.26337
μ [Debye] 3.27966

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.80824098 Eh
Dispersion correction -0.01525776 Eh
Final Single Point Energy -819.77723859 Eh
Nuclear Repulsion 722.2603495 Eh

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