GENERAL INFO

Title: Cyanophos_CONF9_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385453
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 1.902083
P2 O3 1.619046
P2 O5 1.594991
P2 O4 1.601653
O3 C7 1.364157
O4 C13 1.424620
O5 C14 1.425344
N6 C15 1.151467
C7 C9 1.389302
C7 C8 1.389676
C8 C10 1.380778
C8 H16 1.081629
C9 C11 1.382718
C9 H17 1.080121
C10 C12 1.393632
C10 H18 1.081136
C11 C12 1.392663
C11 H19 1.081213
C12 C15 1.427129
C13 H22 1.086834
C13 H20 1.090736
C13 H21 1.091317
C14 H23 1.090687
C14 H24 1.086646
C14 H25 1.090239

Total SCF energy

Value Units
Total Energy -1369.09892599 Eh
Nuclear Repulsion 1230.39872964 Eh
Electronic Energy -2599.49765563 Eh
One Electron Energy -4324.03844112 Eh
Two Electron Energy 1724.54078549 Eh
Potential Energy -2734.12598122 Eh
Kinetic Energy 1365.02705523 Eh
Virial Ratio 2.00298300
Dispersion correction -0.010556978 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.41998 -3.03717 1.38281
y -0.67693 0.78804 0.11110
z 5.61537 -5.05156 0.56381
μ [Debye] 3.80624

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.09892599 Eh
Final Single Point Energy -1369.10948297
Nuclear Repulsion 1230.39872964 Eh
Dispersion correction -0.010556978 Eh

Report data Creative Commons License
This HTML file Creative Commons License