GENERAL INFO

Title: Profenofos_CONF249_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395498
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 1.883658
Cl2 C13 1.722200
S3 C8 1.839590
S3 P4 2.070232
P4 O6 1.581242
P4 O7 1.476130
P4 O5 1.627117
O5 C11 1.360930
O6 C12 1.445009
C8 H19 1.089279
C8 H20 1.091307
C8 C9 1.516417
C9 H22 1.090496
C9 H21 1.094145
C9 C10 1.518738
C10 H23 1.091130
C10 H24 1.091713
C10 H25 1.090398
C11 C14 1.386407
C11 C13 1.391351
C12 H26 1.089521
C12 H27 1.092221
C12 C15 1.506612
C13 C16 1.384813
C14 C17 1.385638
C14 H28 1.081750
C15 H29 1.089476
C15 H30 1.090164
C15 H31 1.090554
C16 H32 1.081515
C16 C18 1.385755
C17 H33 1.081387
C17 C18 1.385854

Solvation input

CPCM Dielectric -0.02044217Eh

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 -4428.06616250 Eh
Nuclear Repulsion 2252.04647199 Eh
Electronic Energy -6680.11263448 Eh
One Electron Energy -10615.87585380 Eh
Two Electron Energy 3935.76321932 Eh
Potential Energy -8847.47194021 Eh
Kinetic Energy 4419.40577772 Eh
Virial Ratio 2.00195963
Dispersion correction -0.017880314 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -67.80083 67.09774 -0.70309
y -7.66730 7.16611 -0.50119
z -7.16163 8.54019 1.37856
μ [Debye] 4.13459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.0661625 Eh
Final Single Point Energy -4428.08404281
CPCM Dielectric -0.02044217 Eh
Nuclear Repulsion 2252.04647199 Eh
Dispersion correction -0.017880314 Eh

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