GENERAL INFO

Title: Profenofos_CONF779_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395143
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 1.883367
Cl2 C13 1.720270
S3 P4 2.058159
S3 C8 1.840889
P4 O6 1.585263
P4 O7 1.482407
P4 O5 1.628377
O5 C11 1.369345
O6 C12 1.451532
C8 H20 1.091001
C8 C9 1.515892
C8 H19 1.089221
C9 H22 1.090800
C9 H21 1.093584
C9 C10 1.518532
C10 H25 1.091037
C10 H24 1.089979
C10 H23 1.091423
C11 C14 1.384614
C11 C13 1.389893
C12 C15 1.507623
C12 H27 1.087968
C12 H26 1.090346
C13 C16 1.385421
C14 C17 1.385500
C14 H28 1.081371
C15 H31 1.089711
C15 H30 1.090342
C15 H29 1.090345
C16 H32 1.081416
C16 C18 1.385946
C17 H33 1.081124
C17 C18 1.386622

Solvation input

CPCM Dielectric -0.02424402Eh

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 -4428.05452461 Eh
Nuclear Repulsion 2251.35451016 Eh
Electronic Energy -6679.40903477 Eh
One Electron Energy -10615.61287222 Eh
Two Electron Energy 3936.20383745 Eh
Potential Energy -8847.48192468 Eh
Kinetic Energy 4419.42740008 Eh
Virial Ratio 2.00195209
Dispersion correction -0.016605273 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.21820 69.12198 -1.09622
y -3.93066 4.02688 0.09623
z -11.11928 10.77896 -0.34032
μ [Debye] 2.92780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05452461 Eh
Final Single Point Energy -4428.07112988
CPCM Dielectric -0.02424402 Eh
Nuclear Repulsion 2251.35451016 Eh
Dispersion correction -0.016605273 Eh

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