GENERAL INFO

Title: Profenofos_CONF900_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395095
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 1.883624
Cl2 C13 1.720956
S3 P4 2.060865
S3 C8 1.839612
P4 O6 1.580078
P4 O7 1.482303
P4 O5 1.635876
O5 C11 1.367419
O6 C12 1.454207
C8 H19 1.090481
C8 C9 1.516637
C8 H20 1.089756
C9 H21 1.091763
C9 H22 1.090686
C9 C10 1.521276
C10 H25 1.090929
C10 H23 1.090963
C10 H24 1.089827
C11 C14 1.385595
C11 C13 1.390955
C12 C15 1.507194
C12 H27 1.087475
C12 H26 1.090026
C13 C16 1.385908
C14 C17 1.385136
C14 H28 1.081046
C15 H30 1.089221
C15 H29 1.090098
C15 H31 1.089701
C16 C18 1.385773
C16 H32 1.081432
C17 C18 1.386387
C17 H33 1.081153

Solvation input

CPCM Dielectric -0.02473527Eh

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 -4428.05343348 Eh
Nuclear Repulsion 2257.64748239 Eh
Electronic Energy -6685.70091587 Eh
One Electron Energy -10627.58457627 Eh
Two Electron Energy 3941.88366040 Eh
Potential Energy -8847.46517925 Eh
Kinetic Energy 4419.41174577 Eh
Virial Ratio 2.00195539
Dispersion correction -0.017746366 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -62.53435 62.41922 -0.11513
y -2.81075 3.13279 0.32204
z -9.87344 9.68472 -0.18872
μ [Debye] 0.99286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05343348 Eh
Final Single Point Energy -4428.07117985
CPCM Dielectric -0.02473527 Eh
Nuclear Repulsion 2257.64748239 Eh
Dispersion correction -0.017746366 Eh

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