GENERAL INFO

Title: Triazophos_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390112
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16N3O3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 1.911710
P2 O4 1.585401
P2 O5 1.588547
P2 O3 1.636209
O3 C10 1.338213
O4 C11 1.434478
O5 C12 1.436894
N6 C9 1.407501
N6 C13 1.343804
N6 N7 1.340159
N7 C10 1.305512
N8 C10 1.341249
N8 C13 1.307058
C9 C14 1.388472
C9 C15 1.388472
C11 C18 1.509837
C11 H22 1.089967
C11 H21 1.091935
C12 H24 1.090120
C12 H23 1.093023
C12 C19 1.509586
C13 H25 1.078358
C14 H26 1.081970
C14 C16 1.385565
C15 C17 1.384936
C15 H27 1.080688
C16 C20 1.386265
C16 H34 1.081590
C17 H35 1.081686
C17 C20 1.387269
C18 H29 1.090604
C18 H30 1.089614
C18 H28 1.088503
C19 H33 1.089106
C19 H31 1.090372
C19 H32 1.089557
C20 H36 1.081458

Total SCF energy

Value Units
Total Energy -1596.57724677 Eh
Nuclear Repulsion 1912.74191586 Eh
Electronic Energy -3509.31916263 Eh
One Electron Energy -5992.52400039 Eh
Two Electron Energy 2483.20483776 Eh
Potential Energy -3188.13670049 Eh
Kinetic Energy 1591.55945371 Eh
Virial Ratio 2.00315275
Dispersion correction -0.016180888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.03350 -2.16926 -1.13576
y -8.35266 7.96495 -0.38771
z -1.22199 1.35193 0.12995
μ [Debye] 3.06828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1596.57724677 Eh
Final Single Point Energy -1596.59342766
Nuclear Repulsion 1912.74191586 Eh
Dispersion correction -0.016180888 Eh

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