GENERAL INFO

Title: Profenofos_CONF840_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395115
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 1.883572
Cl2 C13 1.720297
S3 P4 2.058951
S3 C8 1.833757
P4 O7 1.481665
P4 O5 1.629094
P4 O6 1.583590
O5 C11 1.371371
O6 C12 1.452648
C8 H19 1.091255
C8 C9 1.516436
C8 H20 1.088915
C9 H21 1.091453
C9 H22 1.092273
C9 C10 1.521029
C10 H23 1.089960
C10 H24 1.090889
C10 H25 1.090909
C11 C13 1.390163
C11 C14 1.385151
C12 C15 1.504965
C12 H27 1.090352
C12 H26 1.089647
C13 C16 1.385928
C14 C17 1.385456
C14 H28 1.081018
C15 H29 1.089729
C15 H30 1.089598
C15 H31 1.089704
C16 H32 1.081466
C16 C18 1.386080
C17 H33 1.081158
C17 C18 1.386434

Solvation input

CPCM Dielectric -0.02423329Eh

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 -4428.05602381 Eh
Nuclear Repulsion 2213.96958631 Eh
Electronic Energy -6642.02561012 Eh
One Electron Energy -10540.73215619 Eh
Two Electron Energy 3898.70654607 Eh
Potential Energy -8847.48195180 Eh
Kinetic Energy 4419.42592799 Eh
Virial Ratio 2.00195276
Dispersion correction -0.016030493 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -89.23799 88.01531 -1.22268
y -11.46174 11.50061 0.03887
z -6.60083 6.33065 -0.27018
μ [Debye] 3.18430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05602381 Eh
Final Single Point Energy -4428.0720543
CPCM Dielectric -0.02423329 Eh
Nuclear Repulsion 2213.96958631 Eh
Dispersion correction -0.016030493 Eh

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