GENERAL INFO

Title: Profenofos_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395158
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 1.882703
Cl2 C13 1.722029
S3 P4 2.068178
S3 C8 1.836136
P4 O7 1.478151
P4 O5 1.624955
P4 O6 1.579589
O5 C11 1.362361
O6 C12 1.447593
C8 H19 1.091183
C8 C9 1.516753
C8 H20 1.088536
C9 H21 1.092103
C9 H22 1.093232
C9 C10 1.518260
C10 H25 1.089883
C10 H23 1.091349
C10 H24 1.090771
C11 C13 1.392600
C11 C14 1.387172
C12 H27 1.091741
C12 C15 1.506214
C12 H26 1.088769
C13 C16 1.384267
C14 C17 1.385814
C14 H28 1.080936
C15 H30 1.089147
C15 H29 1.090251
C15 H31 1.089641
C16 H32 1.081455
C16 C18 1.385758
C17 H33 1.081118
C17 C18 1.384627

Solvation input

CPCM Dielectric -0.02613948Eh

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 -4428.05471509 Eh
Nuclear Repulsion 2220.83622322 Eh
Electronic Energy -6648.89093831 Eh
One Electron Energy -10553.55386032 Eh
Two Electron Energy 3904.66292201 Eh
Potential Energy -8847.46852973 Eh
Kinetic Energy 4419.41381464 Eh
Virial Ratio 2.00195521
Dispersion correction -0.017453257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.79903 84.50872 -1.29030
y -16.14933 15.13829 -1.01104
z -2.37109 3.93315 1.56206
μ [Debye] 5.75542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05471509 Eh
Final Single Point Energy -4428.07216835
CPCM Dielectric -0.02613948 Eh
Nuclear Repulsion 2220.83622322 Eh
Dispersion correction -0.017453257 Eh

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