GENERAL INFO

Title: Profenofos_CONF423_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395269
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 1.883544
Cl2 C13 1.721304
S3 P4 2.056344
S3 C8 1.832723
P4 O6 1.587680
P4 O7 1.480693
P4 O5 1.625310
O5 C11 1.365736
O6 C12 1.448411
C8 C9 1.516089
C8 H19 1.089151
C8 H20 1.091158
C9 C10 1.521040
C9 H21 1.091449
C9 H22 1.091422
C10 H24 1.089995
C10 H25 1.091003
C10 H23 1.091105
C11 C14 1.385679
C11 C13 1.390630
C12 H27 1.088290
C12 H26 1.092389
C12 C15 1.506987
C13 C16 1.385278
C14 H28 1.082553
C14 C17 1.385180
C15 H29 1.089530
C15 H30 1.088967
C15 H31 1.089788
C16 H32 1.081487
C16 C18 1.385991
C17 H33 1.080941
C17 C18 1.385505

Solvation input

CPCM Dielectric -0.02475456Eh

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 -4428.05529151 Eh
Nuclear Repulsion 2223.46480188 Eh
Electronic Energy -6651.52009338 Eh
One Electron Energy -10559.59826201 Eh
Two Electron Energy 3908.07816863 Eh
Potential Energy -8847.48721334 Eh
Kinetic Energy 4419.43192183 Eh
Virial Ratio 2.00195124
Dispersion correction -0.016978835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -73.27487 71.80862 -1.46625
y -12.93632 13.34332 0.40701
z -6.76145 6.80957 0.04812
μ [Debye] 3.86977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05529151 Eh
Final Single Point Energy -4428.07227034
CPCM Dielectric -0.02475456 Eh
Nuclear Repulsion 2223.46480188 Eh
Dispersion correction -0.016978835 Eh

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