GENERAL INFO

Title: Profenofos_CONF198_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395516
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 1.883769
Cl2 C13 1.721880
S3 P4 2.071087
S3 C8 1.836002
P4 O7 1.475941
P4 O5 1.625533
P4 O6 1.582492
O5 C11 1.364408
O6 C12 1.443603
C8 H19 1.091609
C8 C9 1.517469
C8 H20 1.088624
C9 H21 1.092414
C9 H22 1.093821
C9 C10 1.518053
C10 H25 1.090349
C10 H23 1.091692
C10 H24 1.090957
C11 C14 1.384866
C11 C13 1.390156
C12 C15 1.505474
C12 H26 1.092719
C12 H27 1.090780
C13 C16 1.385226
C14 C17 1.385329
C14 H28 1.081844
C15 H29 1.090656
C15 H30 1.090397
C15 H31 1.090190
C16 H32 1.081740
C16 C18 1.386566
C17 H33 1.081358
C17 C18 1.386251

Solvation input

CPCM Dielectric -0.02064020Eh

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 -4428.06865274 Eh
Nuclear Repulsion 2241.63080652 Eh
Electronic Energy -6669.69945927 Eh
One Electron Energy -10595.21927478 Eh
Two Electron Energy 3925.51981551 Eh
Potential Energy -8847.48627899 Eh
Kinetic Energy 4419.41762625 Eh
Virial Ratio 2.00195750
Dispersion correction -0.017880604 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -86.92068 86.05137 -0.86931
y -11.84512 11.46239 -0.38272
z -1.16671 2.44514 1.27843
μ [Debye] 4.04822

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06865274 Eh
Final Single Point Energy -4428.08653335
CPCM Dielectric -0.0206402 Eh
Nuclear Repulsion 2241.63080652 Eh
Dispersion correction -0.017880604 Eh

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