GENERAL INFO

Title: Profenofos_CONF870_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395108
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 1.883038
Cl2 C13 1.720964
S3 P4 2.047200
S3 C8 1.843151
P4 O7 1.480616
P4 O6 1.587816
P4 O5 1.630861
O5 C11 1.371599
O6 C12 1.449355
C8 H20 1.089026
C8 C9 1.517444
C8 H19 1.088741
C9 H21 1.093294
C9 C10 1.517817
C9 H22 1.092513
C10 H24 1.091113
C10 H25 1.089960
C10 H23 1.090485
C11 C13 1.389426
C11 C14 1.385097
C12 H26 1.090345
C12 H27 1.088212
C12 C15 1.506868
C13 C16 1.386208
C14 C17 1.384383
C14 H28 1.081696
C15 H30 1.089867
C15 H31 1.091030
C15 H29 1.090565
C16 H32 1.081563
C16 C18 1.386122
C17 C18 1.386328
C17 H33 1.081138

Solvation input

CPCM Dielectric -0.02496796Eh

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 -4428.05403316 Eh
Nuclear Repulsion 2289.10098528 Eh
Electronic Energy -6717.15501844 Eh
One Electron Energy -10690.24467368 Eh
Two Electron Energy 3973.08965523 Eh
Potential Energy -8847.47913125 Eh
Kinetic Energy 4419.42509809 Eh
Virial Ratio 2.00195250
Dispersion correction -0.019823719 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -60.65131 60.17037 -0.48094
y -22.31594 22.32919 0.01326
z -4.98392 6.63504 1.65112
μ [Debye] 4.37136

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05403316 Eh
Final Single Point Energy -4428.07385688
CPCM Dielectric -0.02496796 Eh
Nuclear Repulsion 2289.10098528 Eh
Dispersion correction -0.019823719 Eh

Report data Creative Commons License
This HTML file Creative Commons License