GENERAL INFO

Title: Profenofos_CONF63_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395633
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 1.880526
Cl2 C13 1.717480
S3 P4 2.078724
S3 C8 1.831171
P4 O7 1.468436
P4 O6 1.590769
P4 O5 1.627026
O5 C11 1.360701
O6 C12 1.436566
C8 H20 1.091898
C8 C9 1.518624
C8 H19 1.088540
C9 H22 1.091418
C9 H21 1.093810
C9 C10 1.519125
C10 H24 1.089739
C10 H23 1.089277
C10 H25 1.091216
C11 C13 1.391156
C11 C14 1.384271
C12 H26 1.088974
C12 H27 1.091178
C12 C15 1.511439
C13 C16 1.384884
C14 C17 1.384889
C14 H28 1.081496
C15 H29 1.089266
C15 H30 1.089332
C15 H31 1.090334
C16 C18 1.386187
C16 H32 1.080918
C17 H33 1.080628
C17 C18 1.385484

Total SCF energy

Value Units
Total Energy -4428.04312301 Eh
Nuclear Repulsion 2263.91200348 Eh
Electronic Energy -6691.95512649 Eh
One Electron Energy -10639.46778222 Eh
Two Electron Energy 3947.51265572 Eh
Potential Energy -8847.52029885 Eh
Kinetic Energy 4419.47717584 Eh
Virial Ratio 2.00193823
Dispersion correction -0.017830971 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -69.88686 69.49889 -0.38797
y -21.91386 21.54060 -0.37326
z -8.99307 9.89259 0.89953
μ [Debye] 2.66464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04312301 Eh
Final Single Point Energy -4428.06095398
Nuclear Repulsion 2263.91200348 Eh
Dispersion correction -0.017830971 Eh

Report data Creative Commons License
This HTML file Creative Commons License