GENERAL INFO

Title: dmpa_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378496
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl2NO2PS
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
Cl1 C12 1.723639
Cl2 C17 1.725560
S3 P4 1.918157
P4 O5 1.642902
P4 O6 1.602581
P4 N7 1.640147
O5 C11 1.359990
O6 C14 1.421913
N7 H19 1.011898
N7 C8 1.461832
C8 H18 1.091496
C8 C9 1.522732
C8 C10 1.520594
C9 H20 1.090388
C9 H21 1.092099
C9 H22 1.090251
C10 H23 1.092550
C10 H25 1.089575
C10 H24 1.089136
C11 C13 1.387153
C11 C12 1.391080
C12 C15 1.384613
C13 C16 1.384510
C13 H26 1.081103
C14 H29 1.091021
C14 H27 1.087454
C14 H28 1.091240
C15 C17 1.384753
C15 H30 1.080486
C16 C17 1.385427
C16 H31 1.080781

Total SCF energy

Value Units
Total Energy -2254.84065243 Eh
Nuclear Repulsion 1839.84204017 Eh
Electronic Energy -4094.68269260 Eh
One Electron Energy -6764.32224464 Eh
Two Electron Energy 2669.63955204 Eh
Potential Energy -4504.33558232 Eh
Kinetic Energy 2249.49492989 Eh
Virial Ratio 2.00237641
Dispersion correction -0.016361820 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -29.18156 28.66425 -0.51732
y 0.42152 -0.25348 0.16804
z 6.07319 -6.58212 -0.50893
μ [Debye] 1.89336

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2254.84065243 Eh
Final Single Point Energy -2254.85701425
Nuclear Repulsion 1839.84204017 Eh
Dispersion correction -0.016361820 Eh

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