GENERAL INFO

Title: S_32_P_1_32_O_P_1_32_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487577
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OS
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
O1 S2 1.470328
S2 N3 1.706593
S2 N9 1.705012
N3 C8 1.395546
N3 C4 1.397426
C4 C5 1.328847
C4 H15 1.080505
C5 C6 1.499875
C5 H16 1.081835
C6 H18 1.096369
C6 H17 1.097274
C6 C7 1.499714
C7 C8 1.328427
C7 H19 1.081621
C8 H20 1.083169
N9 C10 1.395395
N9 C14 1.397405
C10 H21 1.083074
C10 C11 1.328496
C11 H22 1.081636
C11 C12 1.499682
C12 H24 1.096531
C12 C13 1.500030
C12 H23 1.097176
C13 C14 1.329039
C13 H25 1.081851
C14 H26 1.080506

Total SCF energy

Value Units
Total Energy -969.40793222 Eh
Nuclear Repulsion 1017.74207589 Eh
Electronic Energy -1987.15000811 Eh
One Electron Energy -3345.79311184 Eh
Two Electron Energy 1358.64310373 Eh
Potential Energy -1933.79075661 Eh
Kinetic Energy 964.38282439 Eh
Virial Ratio 2.00521070

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43295 0.37373 -0.05923
y 0.41586 -1.00388 -0.58802
z -12.67745 11.46173 -1.21572
μ [Debye] 3.43590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -969.40793222 Eh
Dispersion correction -0.01851514 Eh
Final Single Point Energy -969.38238189 Eh
Nuclear Repulsion 1017.74207589 Eh

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