GENERAL INFO

Title: Phoxim_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395827
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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 1.906036
P2 O4 1.586972
P2 O3 1.588798
P2 O5 1.649834
O3 C8 1.435797
O4 C9 1.433073
O5 N6 1.357780
N6 C15 1.274505
N7 C19 1.149834
C8 C11 1.512003
C8 H21 1.088985
C8 H20 1.092592
C9 H23 1.089048
C9 C12 1.511894
C9 H22 1.092373
C10 C13 1.396007
C10 C14 1.392221
C10 C15 1.469077
C11 H24 1.090406
C11 H26 1.089691
C11 H25 1.089174
C12 H29 1.090199
C12 H27 1.089278
C12 H28 1.090024
C13 C16 1.381362
C13 H30 1.081245
C14 C17 1.386318
C14 H31 1.082584
C15 C19 1.439702
C16 H32 1.081650
C16 C18 1.389822
C17 H33 1.081497
C17 C18 1.384715
C18 H34 1.081851

Total SCF energy

Value Units
Total Energy -1541.14476541 Eh
Nuclear Repulsion 1721.56978580 Eh
Electronic Energy -3262.71455121 Eh
One Electron Energy -5535.60776100 Eh
Two Electron Energy 2272.89320979 Eh
Potential Energy -3077.48007910 Eh
Kinetic Energy 1536.33531369 Eh
Virial Ratio 2.00313047
Dispersion correction -0.014812249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.13218 7.26374 0.13157
y 3.66575 -2.76735 0.89840
z 0.44867 -0.37031 0.07836
μ [Debye] 2.31650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.14476541 Eh
Final Single Point Energy -1541.15957766
Nuclear Repulsion 1721.5697858 Eh
Dispersion correction -0.014812249 Eh

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