GENERAL INFO

Title: Profenofos_CONF772_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395433
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 1.882979
Cl2 C13 1.720607
S3 P4 2.062795
S3 C8 1.837667
P4 O7 1.478766
P4 O6 1.590565
P4 O5 1.630648
O5 C11 1.370121
O6 C12 1.446795
C8 C9 1.515965
C8 H20 1.090472
C8 H19 1.089187
C9 H21 1.092380
C9 C10 1.517475
C9 H22 1.094298
C10 H25 1.090918
C10 H24 1.090594
C10 H23 1.089860
C11 C14 1.385370
C11 C13 1.390078
C12 H26 1.091247
C12 H27 1.089167
C12 C15 1.507102
C13 C16 1.387243
C14 H28 1.081373
C14 C17 1.384210
C15 H31 1.090976
C15 H30 1.090192
C15 H29 1.089966
C16 H32 1.081648
C16 C18 1.385661
C17 H33 1.081260
C17 C18 1.386347

Solvation input

CPCM Dielectric -0.01991686Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06408189 Eh
Nuclear Repulsion 2262.56559771 Eh
Electronic Energy -6690.62967960 Eh
One Electron Energy -10637.84663469 Eh
Two Electron Energy 3947.21695509 Eh
Potential Energy -8847.48027255 Eh
Kinetic Energy 4419.41619066 Eh
Virial Ratio 2.00195679
Dispersion correction -0.018628546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.65587 65.74269 -0.91318
y -21.20695 21.51401 0.30706
z -9.73640 10.70819 0.97179
μ [Debye] 3.47823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06408189 Eh
Final Single Point Energy -4428.08271043
CPCM Dielectric -0.01991686 Eh
Nuclear Repulsion 2262.56559771 Eh
Dispersion correction -0.018628546 Eh

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