GENERAL INFO

Title: Profenofos_CONF334_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395709
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.880645
Cl2 C13 1.720308
S3 C8 1.832709
S3 P4 2.079293
P4 O6 1.584484
P4 O7 1.469064
P4 O5 1.630243
O5 C11 1.360087
O6 C12 1.434063
C8 H19 1.089834
C8 H20 1.091425
C8 C9 1.517841
C9 H22 1.091923
C9 H21 1.089675
C9 C10 1.522969
C10 H23 1.090866
C10 H25 1.091322
C10 H24 1.089526
C11 C13 1.389466
C11 C14 1.384928
C12 H26 1.090341
C12 H27 1.093310
C12 C15 1.510448
C13 C16 1.384228
C14 C17 1.384970
C14 H28 1.081636
C15 H29 1.088120
C15 H30 1.089274
C15 H31 1.090492
C16 C18 1.385803
C16 H32 1.080599
C17 C18 1.386495
C17 H33 1.080566

Total SCF energy

Value Units
Total Energy -4428.04631471 Eh
Nuclear Repulsion 2255.68437143 Eh
Electronic Energy -6683.73068614 Eh
One Electron Energy -10622.88776314 Eh
Two Electron Energy 3939.15707700 Eh
Potential Energy -8847.51559193 Eh
Kinetic Energy 4419.46927722 Eh
Virial Ratio 2.00194074
Dispersion correction -0.017279307 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.48265 70.02950 -0.45315
y -9.73646 9.71008 -0.02639
z -7.41681 8.19321 0.77640
μ [Debye] 2.28596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04631471 Eh
Final Single Point Energy -4428.06359402
Nuclear Repulsion 2255.68437143 Eh
Dispersion correction -0.017279307 Eh

Report data Creative Commons License
This HTML file Creative Commons License