GENERAL INFO

Title: Profenofos_CONF797_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395131
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 1.883107
Cl2 C13 1.720750
S3 P4 2.063317
S3 C8 1.840161
P4 O5 1.623285
P4 O6 1.584137
P4 O7 1.478097
O5 C11 1.369045
O6 C12 1.449361
C8 H19 1.088836
C8 C9 1.519044
C8 H20 1.088726
C9 H21 1.092728
C9 C10 1.519926
C9 H22 1.092134
C10 H23 1.091159
C10 H25 1.091107
C10 H24 1.089818
C11 C13 1.390160
C11 C14 1.383132
C12 H26 1.092393
C12 H27 1.088174
C12 C15 1.506822
C13 C16 1.384732
C14 C17 1.385869
C14 H28 1.081798
C15 H29 1.090017
C15 H30 1.089192
C15 H31 1.090458
C16 H32 1.081414
C16 C18 1.386627
C17 H33 1.080993
C17 C18 1.386064

Solvation input

CPCM Dielectric -0.02744960Eh

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 -4428.05403978 Eh
Nuclear Repulsion 2225.08716525 Eh
Electronic Energy -6653.14120502 Eh
One Electron Energy -10562.53574534 Eh
Two Electron Energy 3909.39454032 Eh
Potential Energy -8847.47984393 Eh
Kinetic Energy 4419.42580415 Eh
Virial Ratio 2.00195234
Dispersion correction -0.016251933 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -76.13826 75.99854 -0.13972
y -26.17574 24.70526 -1.47048
z -8.08961 9.49508 1.40547
μ [Debye] 5.18251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05403978 Eh
Final Single Point Energy -4428.07029171
CPCM Dielectric -0.0274496 Eh
Nuclear Repulsion 2225.08716525 Eh
Dispersion correction -0.016251933 Eh

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