GENERAL INFO

Title: Profenofos_CONF748_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395159
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 1.883220
Cl2 C13 1.720593
S3 P4 2.056169
S3 C8 1.838171
P4 O7 1.482115
P4 O5 1.627805
P4 O6 1.585267
O5 C11 1.369388
O6 C12 1.454081
C8 H19 1.091423
C8 C9 1.517336
C8 H20 1.088451
C9 H21 1.092167
C9 H22 1.093221
C9 C10 1.517653
C10 H24 1.089905
C10 H25 1.090964
C10 H23 1.089737
C11 C14 1.384553
C11 C13 1.389612
C12 H27 1.090850
C12 H26 1.087731
C12 C15 1.505815
C13 C16 1.385782
C14 C17 1.384958
C14 H28 1.081192
C15 H30 1.088924
C15 H29 1.088579
C15 H31 1.090327
C16 H32 1.081268
C16 C18 1.385786
C17 H33 1.081035
C17 C18 1.386477

Solvation input

CPCM Dielectric -0.02423791Eh

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 -4428.05565224 Eh
Nuclear Repulsion 2231.46951851 Eh
Electronic Energy -6659.52517075 Eh
One Electron Energy -10575.77980444 Eh
Two Electron Energy 3916.25463368 Eh
Potential Energy -8847.49581780 Eh
Kinetic Energy 4419.44016556 Eh
Virial Ratio 2.00194945
Dispersion correction -0.017080784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.93299 87.69138 -1.24161
y -9.85503 10.07466 0.21963
z -6.35301 6.11887 -0.23414
μ [Debye] 3.25970

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05565224 Eh
Final Single Point Energy -4428.07273303
CPCM Dielectric -0.02423791 Eh
Nuclear Repulsion 2231.46951851 Eh
Dispersion correction -0.017080784 Eh

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