GENERAL INFO

Title: Profenofos_CONF260_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395305
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 1.883359
Cl2 C13 1.721284
S3 P4 2.059113
S3 C8 1.836546
P4 O5 1.626488
P4 O7 1.480610
P4 O6 1.584248
O5 C11 1.363173
O6 C12 1.452302
C8 H20 1.089043
C8 H19 1.091445
C8 C9 1.517029
C9 H21 1.092582
C9 H22 1.093430
C9 C10 1.518661
C10 H24 1.089950
C10 H25 1.092025
C10 H23 1.090811
C11 C13 1.391913
C11 C14 1.386519
C12 C15 1.507593
C12 H26 1.090512
C12 H27 1.087658
C13 C16 1.384711
C14 C17 1.385912
C14 H28 1.081617
C15 H29 1.089490
C15 H31 1.090524
C15 H30 1.090095
C16 H32 1.081616
C16 C18 1.385835
C17 H33 1.081143
C17 C18 1.385021

Solvation input

CPCM Dielectric -0.02419570Eh

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 -4428.05409932 Eh
Nuclear Repulsion 2216.01703950 Eh
Electronic Energy -6644.07113882 Eh
One Electron Energy -10544.54238039 Eh
Two Electron Energy 3900.47124157 Eh
Potential Energy -8847.47408374 Eh
Kinetic Energy 4419.41998442 Eh
Virial Ratio 2.00195368
Dispersion correction -0.017305887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -85.01119 83.59897 -1.41222
y -19.48522 18.75431 -0.73091
z -4.03472 4.00904 -0.02568
μ [Debye] 4.04238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05409932 Eh
Final Single Point Energy -4428.07140521
CPCM Dielectric -0.0241957 Eh
Nuclear Repulsion 2216.0170395 Eh
Dispersion correction -0.017305887 Eh

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