GENERAL INFO

Title: Profenofos_CONF390_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395693
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 1.879853
Cl2 C13 1.718933
S3 P4 2.065351
S3 C8 1.832997
P4 O5 1.623947
P4 O7 1.471987
P4 O6 1.599651
O5 C11 1.362282
O6 C12 1.435414
C8 H20 1.091770
C8 H19 1.088197
C8 C9 1.518011
C9 H21 1.094166
C9 C10 1.518824
C9 H22 1.090989
C10 H23 1.091558
C10 H24 1.089498
C10 H25 1.089582
C11 C14 1.385742
C11 C13 1.390070
C12 H26 1.093899
C12 H27 1.089428
C12 C15 1.511324
C13 C16 1.385273
C14 C17 1.383977
C14 H28 1.081433
C15 H30 1.089449
C15 H31 1.088340
C15 H29 1.090409
C16 H32 1.080805
C16 C18 1.385081
C17 C18 1.385911
C17 H33 1.080662

Total SCF energy

Value Units
Total Energy -4428.04519911 Eh
Nuclear Repulsion 2239.91825153 Eh
Electronic Energy -6667.96345064 Eh
One Electron Energy -10591.63766031 Eh
Two Electron Energy 3923.67420967 Eh
Potential Energy -8847.51836024 Eh
Kinetic Energy 4419.47316113 Eh
Virial Ratio 2.00193961
Dispersion correction -0.017624683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.96291 72.89670 -1.06621
y -15.46808 15.78421 0.31613
z 0.28274 -0.17987 0.10287
μ [Debye] 2.83878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.04519911 Eh
Final Single Point Energy -4428.0628238
Nuclear Repulsion 2239.91825153 Eh
Dispersion correction -0.017624683 Eh

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