GENERAL INFO

Title: Profenofos_CONF219_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395320
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 1.882853
Cl2 C13 1.720870
S3 P4 2.059714
S3 C8 1.836215
P4 O5 1.629134
P4 O6 1.584351
P4 O7 1.478768
O5 C11 1.370885
O6 C12 1.449245
C8 C9 1.516670
C8 H19 1.090435
C8 H20 1.090792
C9 H22 1.090693
C9 H21 1.091775
C9 C10 1.520747
C10 H23 1.090883
C10 H24 1.089862
C10 H25 1.091015
C11 C14 1.383560
C11 C13 1.390183
C12 H27 1.090037
C12 C15 1.507905
C12 H26 1.087573
C13 C16 1.384989
C14 C17 1.385691
C14 H28 1.081363
C15 H31 1.090203
C15 H29 1.089635
C15 H30 1.090083
C16 C18 1.386584
C16 H32 1.081382
C17 C18 1.385725
C17 H33 1.080816

Solvation input

CPCM Dielectric -0.02713895Eh

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 -4428.05434036 Eh
Nuclear Repulsion 2239.57767511 Eh
Electronic Energy -6667.63201547 Eh
One Electron Energy -10591.47715109 Eh
Two Electron Energy 3923.84513562 Eh
Potential Energy -8847.49277761 Eh
Kinetic Energy 4419.43843725 Eh
Virial Ratio 2.00194955
Dispersion correction -0.017037347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -78.00561 78.05451 0.04890
y -25.12764 24.23336 -0.89428
z -9.07591 10.46632 1.39040
μ [Debye] 4.20385

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05434036 Eh
Final Single Point Energy -4428.0713777
CPCM Dielectric -0.02713895 Eh
Nuclear Repulsion 2239.57767511 Eh
Dispersion correction -0.017037347 Eh

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