GENERAL INFO

Title: Profenofos_CONF810_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395406
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 1.884024
Cl2 C13 1.721691
S3 C8 1.839044
S3 P4 2.056818
P4 O7 1.478793
P4 O5 1.628309
P4 O6 1.585158
O5 C11 1.361943
O6 C12 1.450577
C8 H19 1.090287
C8 H20 1.091202
C8 C9 1.517257
C9 H22 1.090877
C9 H21 1.094005
C9 C10 1.518625
C10 H23 1.091737
C10 H24 1.090399
C10 H25 1.091097
C11 C13 1.390109
C11 C14 1.385149
C12 H27 1.091744
C12 H26 1.088993
C12 C15 1.506186
C13 C16 1.385411
C14 H28 1.082648
C14 C17 1.385103
C15 H31 1.090387
C15 H30 1.089852
C15 H29 1.090724
C16 C18 1.386027
C16 H32 1.081630
C17 H33 1.081312
C17 C18 1.386313

Solvation input

CPCM Dielectric -0.02053605Eh

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 -4428.06611857 Eh
Nuclear Repulsion 2208.07944802 Eh
Electronic Energy -6636.14556659 Eh
One Electron Energy -10528.56781866 Eh
Two Electron Energy 3892.42225207 Eh
Potential Energy -8847.49196397 Eh
Kinetic Energy 4419.42584540 Eh
Virial Ratio 2.00195507
Dispersion correction -0.016602107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -79.90555 78.48600 -1.41955
y -21.06191 20.59535 -0.46656
z -3.36093 3.43752 0.07659
μ [Debye] 3.80308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06611857 Eh
Final Single Point Energy -4428.08272068
CPCM Dielectric -0.02053605 Eh
Nuclear Repulsion 2208.07944802 Eh
Dispersion correction -0.016602107 Eh

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