GENERAL INFO

Title: Profenofos_CONF699_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395178
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 1.883706
Cl2 C13 1.721897
S3 C8 1.840929
S3 P4 2.055500
P4 O7 1.479582
P4 O5 1.625057
P4 O6 1.586042
O5 C11 1.364568
O6 C12 1.447826
C8 H20 1.088310
C8 C9 1.519247
C8 H19 1.089213
C9 H21 1.092654
C9 C10 1.518994
C9 H22 1.092722
C10 H25 1.090024
C10 H24 1.090533
C10 H23 1.091334
C11 C13 1.391383
C11 C14 1.386138
C12 C15 1.508507
C12 H26 1.087756
C12 H27 1.090754
C13 C16 1.384983
C14 C17 1.385516
C14 H28 1.081854
C15 H29 1.089699
C15 H31 1.090189
C15 H30 1.090372
C16 H32 1.081566
C16 C18 1.386059
C17 C18 1.385626
C17 H33 1.081232

Solvation input

CPCM Dielectric -0.02529778Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05487734 Eh
Nuclear Repulsion 2249.49920761 Eh
Electronic Energy -6677.55408496 Eh
One Electron Energy -10610.77497102 Eh
Two Electron Energy 3933.22088606 Eh
Potential Energy -8847.47359697 Eh
Kinetic Energy 4419.41871963 Eh
Virial Ratio 2.00195414
Dispersion correction -0.018406935 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.58730 81.55666 -1.03064
y -6.17148 5.04006 -1.13141
z 5.38517 -4.08062 1.30455
μ [Debye] 5.11158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05487734 Eh
Final Single Point Energy -4428.07328428
CPCM Dielectric -0.02529778 Eh
Nuclear Repulsion 2249.49920761 Eh
Dispersion correction -0.018406935 Eh

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