GENERAL INFO

Title: S_32_P_1_32_O_P_1_32_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487578
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OS
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 0

Bond distances

Atom1 Atom2 Distance
O1 S2 1.470329
S2 N3 1.706592
S2 N9 1.705011
N3 C8 1.395546
N3 C4 1.397426
C4 C5 1.328847
C4 H15 1.080504
C5 C6 1.499875
C5 H16 1.081835
C6 H18 1.096369
C6 H17 1.097274
C6 C7 1.499713
C7 C8 1.328427
C7 H19 1.081621
C8 H20 1.083169
N9 C10 1.395396
N9 C14 1.397406
C10 H21 1.083073
C10 C11 1.328496
C11 H22 1.081636
C11 C12 1.499683
C12 H24 1.096532
C12 C13 1.500029
C12 H23 1.097177
C13 C14 1.329038
C13 H25 1.081851
C14 H26 1.080505

Total SCF energy

Value Units
Total Energy -969.21436032 Eh
Nuclear Repulsion 1030.87196415 Eh
Electronic Energy -2000.08632447 Eh
One Electron Energy -3372.38465089 Eh
Two Electron Energy 1372.29832642 Eh
Potential Energy -1936.52708013 Eh
Kinetic Energy 967.31271981 Eh
Virial Ratio 2.00196590
MP2 Energy -970.49518832 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.43295 0.36993 -0.06302
y 0.41586 -1.02390 -0.60804
z -12.67745 11.37234 -1.30511
μ [Debye] 3.66320

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -969.21436032 Eh
Dispersion correction -0.02231392 Eh
Final Single Point Energy -970.51750224 Eh
Nuclear Repulsion 1030.87196415 Eh
MP2 Energy -970.49518832 Eh

Report data Creative Commons License
This HTML file Creative Commons License