GENERAL INFO

Title: Profenofos_CONF814_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395124
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 1.883422
Cl2 C13 1.720294
S3 P4 2.057997
S3 C8 1.838375
P4 O7 1.482481
P4 O5 1.628853
P4 O6 1.585753
O5 C11 1.371870
O6 C12 1.452395
C8 H20 1.090635
C8 H19 1.090222
C8 C9 1.516644
C9 C10 1.522110
C9 H22 1.091772
C9 H21 1.090558
C10 H23 1.091075
C10 H25 1.089968
C10 H24 1.090855
C11 C13 1.389939
C11 C14 1.385162
C12 C15 1.507006
C12 H27 1.087748
C12 H26 1.090075
C13 C16 1.385941
C14 C17 1.385441
C14 H28 1.081127
C15 H31 1.089391
C15 H30 1.090172
C15 H29 1.090215
C16 H32 1.081506
C16 C18 1.385853
C17 H33 1.081145
C17 C18 1.386562

Solvation input

CPCM Dielectric -0.02459035Eh

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 -4428.05518129 Eh
Nuclear Repulsion 2230.87506502 Eh
Electronic Energy -6658.93024631 Eh
One Electron Energy -10574.62689929 Eh
Two Electron Energy 3915.69665298 Eh
Potential Energy -8847.47311481 Eh
Kinetic Energy 4419.41793352 Eh
Virial Ratio 2.00195439
Dispersion correction -0.016197328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.69899 75.50124 -1.19774
y -8.66438 8.73633 0.07195
z -11.50956 11.18401 -0.32555
μ [Debye] 3.16017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05518129 Eh
Final Single Point Energy -4428.07137862
CPCM Dielectric -0.02459035 Eh
Nuclear Repulsion 2230.87506502 Eh
Dispersion correction -0.016197328 Eh

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