GENERAL INFO

Title: Profenofos_CONF832_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395118
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 1.883386
Cl2 C13 1.720809
S3 P4 2.061605
S3 C8 1.841950
P4 O5 1.625979
P4 O7 1.478304
P4 O6 1.580563
O5 C11 1.369946
O6 C12 1.447718
C8 C9 1.518076
C8 H19 1.088914
C8 H20 1.089475
C9 H21 1.092561
C9 C10 1.519994
C9 H22 1.092755
C10 H23 1.091164
C10 H25 1.089839
C10 H24 1.091544
C11 C13 1.389711
C11 C14 1.384152
C12 C15 1.505853
C12 H26 1.091895
C12 H27 1.088870
C13 C16 1.385618
C14 C17 1.385093
C14 H28 1.081414
C15 H29 1.090842
C15 H30 1.090138
C15 H31 1.090185
C16 H32 1.081636
C16 C18 1.386297
C17 H33 1.081025
C17 C18 1.386517

Solvation input

CPCM Dielectric -0.02734774Eh

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 -4428.05529976 Eh
Nuclear Repulsion 2243.36332459 Eh
Electronic Energy -6671.41862434 Eh
One Electron Energy -10598.87507530 Eh
Two Electron Energy 3927.45645096 Eh
Potential Energy -8847.48655418 Eh
Kinetic Energy 4419.43125443 Eh
Virial Ratio 2.00195139
Dispersion correction -0.016770644 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.65250 79.41247 -1.24003
y -9.78532 9.48329 -0.30204
z -0.20176 1.65866 1.45691
μ [Debye] 4.92313

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05529976 Eh
Final Single Point Energy -4428.0720704
CPCM Dielectric -0.02734774 Eh
Nuclear Repulsion 2243.36332459 Eh
Dispersion correction -0.016770644 Eh

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