GENERAL INFO

Title: Cyanophos_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385460
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
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 1.911216
P2 O3 1.621317
P2 O4 1.586982
P2 O5 1.600865
O3 C7 1.367533
O4 C13 1.423068
O5 C14 1.424081
N6 C15 1.151492
C7 C8 1.387566
C7 C9 1.387962
C8 C10 1.382734
C8 H16 1.081066
C9 H17 1.081426
C9 C11 1.382155
C10 H18 1.081206
C10 C12 1.393604
C11 C12 1.393749
C11 H19 1.081208
C12 C15 1.427753
C13 H21 1.090497
C13 H22 1.086749
C13 H20 1.090604
C14 H23 1.090253
C14 H24 1.089790
C14 H25 1.087135

Total SCF energy

Value Units
Total Energy -1369.09949643 Eh
Nuclear Repulsion 1237.78072628 Eh
Electronic Energy -2606.88022272 Eh
One Electron Energy -4338.93371872 Eh
Two Electron Energy 1732.05349601 Eh
Potential Energy -2734.13929034 Eh
Kinetic Energy 1365.03979390 Eh
Virial Ratio 2.00297405
Dispersion correction -0.010754232 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.65796 -5.73350 1.92446
y 3.92545 -3.81659 0.10886
z 1.94173 -1.34683 0.59490
μ [Debye] 5.12745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.09949643 Eh
Final Single Point Energy -1369.11025067
Nuclear Repulsion 1237.78072628 Eh
Dispersion correction -0.010754232 Eh

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