GENERAL INFO

Title: Profenofos_CONF453_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395257
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 1.882975
Cl2 C13 1.721308
S3 P4 2.057159
S3 C8 1.842002
P4 O7 1.479483
P4 O5 1.632092
P4 O6 1.584644
O5 C11 1.368986
O6 C12 1.452857
C8 C9 1.517042
C8 H19 1.089205
C8 H20 1.090109
C9 H22 1.092087
C9 H21 1.093291
C9 C10 1.517960
C10 H24 1.090646
C10 H25 1.089401
C10 H23 1.089871
C11 C14 1.384508
C11 C13 1.390169
C12 H27 1.090058
C12 C15 1.506112
C12 H26 1.087641
C13 C16 1.385696
C14 C17 1.384989
C14 H28 1.081472
C15 H31 1.089782
C15 H29 1.089425
C15 H30 1.090112
C16 C18 1.386183
C16 H32 1.081595
C17 C18 1.385925
C17 H33 1.081265

Solvation input

CPCM Dielectric -0.02933191Eh

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 -4428.05416102 Eh
Nuclear Repulsion 2253.37945667 Eh
Electronic Energy -6681.43361768 Eh
One Electron Energy -10618.91000689 Eh
Two Electron Energy 3937.47638921 Eh
Potential Energy -8847.48057695 Eh
Kinetic Energy 4419.42641594 Eh
Virial Ratio 2.00195223
Dispersion correction -0.017863368 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -77.14152 77.77992 0.63840
y -17.92775 16.86232 -1.06544
z -3.99185 4.76577 0.77392
μ [Debye] 3.71976

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05416102 Eh
Final Single Point Energy -4428.07202438
CPCM Dielectric -0.02933191 Eh
Nuclear Repulsion 2253.37945667 Eh
Dispersion correction -0.017863368 Eh

Report data Creative Commons License
This HTML file Creative Commons License