GENERAL INFO

Title: Profenofos_CONF901_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395094
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 1.883645
Cl2 C13 1.721230
S3 P4 2.059711
S3 C8 1.839469
P4 O6 1.580115
P4 O7 1.481699
P4 O5 1.638408
O5 C11 1.368464
O6 C12 1.454691
C8 H19 1.090340
C8 C9 1.517092
C8 H20 1.090345
C9 H21 1.091993
C9 H22 1.090638
C9 C10 1.520947
C10 H24 1.091080
C10 H25 1.090948
C10 H23 1.089975
C11 C13 1.390166
C11 C14 1.385356
C12 C15 1.506549
C12 H27 1.087670
C12 H26 1.090331
C13 C16 1.386273
C14 C17 1.384859
C14 H28 1.081623
C15 H31 1.089329
C15 H30 1.090304
C15 H29 1.089874
C16 H32 1.081533
C16 C18 1.385877
C17 H33 1.080994
C17 C18 1.386531

Solvation input

CPCM Dielectric -0.02523741Eh

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 -4428.05323409 Eh
Nuclear Repulsion 2255.19947199 Eh
Electronic Energy -6683.25270608 Eh
One Electron Energy -10622.80517464 Eh
Two Electron Energy 3939.55246856 Eh
Potential Energy -8847.46632286 Eh
Kinetic Energy 4419.41308877 Eh
Virial Ratio 2.00195504
Dispersion correction -0.017654956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -63.91046 63.68453 -0.22593
y -3.41750 3.90983 0.49232
z -9.02222 8.79708 -0.22514
μ [Debye] 1.49105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05323409 Eh
Final Single Point Energy -4428.07088904
CPCM Dielectric -0.02523741 Eh
Nuclear Repulsion 2255.19947199 Eh
Dispersion correction -0.017654956 Eh

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