GENERAL INFO

Title: Profenofos_CONF614_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395202
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 1.883205
Cl2 C13 1.722230
S3 P4 2.057425
S3 C8 1.833028
P4 O7 1.480370
P4 O6 1.583723
P4 O5 1.628326
O5 C11 1.361658
O6 C12 1.452275
C8 H19 1.089473
C8 H20 1.091824
C8 C9 1.515942
C9 H21 1.090292
C9 H22 1.091412
C9 C10 1.522038
C10 H25 1.090909
C10 H24 1.089956
C10 H23 1.091117
C11 C14 1.386039
C11 C13 1.392751
C12 H26 1.090462
C12 H27 1.087670
C12 C15 1.507896
C13 C16 1.384206
C14 C17 1.385891
C14 H28 1.081042
C15 H31 1.090057
C15 H30 1.089754
C15 H29 1.090309
C16 C18 1.386271
C16 H32 1.081443
C17 C18 1.384951
C17 H33 1.081138

Solvation input

CPCM Dielectric -0.02453980Eh

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 -4428.05482666 Eh
Nuclear Repulsion 2265.80553855 Eh
Electronic Energy -6693.86036521 Eh
One Electron Energy -10643.28554628 Eh
Two Electron Energy 3949.42518106 Eh
Potential Energy -8847.46240688 Eh
Kinetic Energy 4419.40758022 Eh
Virial Ratio 2.00195665
Dispersion correction -0.018775677 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.69237 70.20513 -0.48724
y -3.46325 2.69552 -0.76773
z 8.44374 -7.06188 1.38186
μ [Debye] 4.20462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05482666 Eh
Final Single Point Energy -4428.07360234
CPCM Dielectric -0.0245398 Eh
Nuclear Repulsion 2265.80553855 Eh
Dispersion correction -0.018775677 Eh

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