GENERAL INFO

Title: Profenofos_CONF549_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395224
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 1.883322
Cl2 C13 1.720824
S3 P4 2.064164
S3 C8 1.837360
P4 O5 1.624779
P4 O6 1.582302
P4 O7 1.478175
O5 C11 1.369120
O6 C12 1.446865
C8 H20 1.090413
C8 C9 1.516470
C8 H19 1.090787
C9 H22 1.090204
C9 H21 1.091655
C9 C10 1.521892
C10 H24 1.091055
C10 H25 1.089999
C10 H23 1.091200
C11 C14 1.383839
C11 C13 1.390275
C12 C15 1.507997
C12 H26 1.091390
C12 H27 1.087716
C13 C16 1.385344
C14 H28 1.081422
C14 C17 1.385650
C15 H31 1.090002
C15 H29 1.089553
C15 H30 1.089897
C16 C18 1.386810
C16 H32 1.081601
C17 C18 1.385941
C17 H33 1.081104

Solvation input

CPCM Dielectric -0.02871642Eh

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 -4428.05373098 Eh
Nuclear Repulsion 2230.47200313 Eh
Electronic Energy -6658.52573411 Eh
One Electron Energy -10573.33630400 Eh
Two Electron Energy 3914.81056989 Eh
Potential Energy -8847.48196078 Eh
Kinetic Energy 4419.42822980 Eh
Virial Ratio 2.00195172
Dispersion correction -0.016650110 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -80.43000 80.29067 -0.13934
y -27.98642 26.86005 -1.12637
z -8.73035 10.75589 2.02554
μ [Debye] 5.90165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05373098 Eh
Final Single Point Energy -4428.07038109
CPCM Dielectric -0.02871642 Eh
Nuclear Repulsion 2230.47200313 Eh
Dispersion correction -0.016650110 Eh

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