GENERAL INFO

Title: Profenofos_CONF613_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395203
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 1.883223
Cl2 C13 1.722216
S3 P4 2.057335
S3 C8 1.833093
P4 O7 1.480240
P4 O6 1.583672
P4 O5 1.628470
O5 C11 1.361763
O6 C12 1.452156
C8 H19 1.089483
C8 H20 1.091834
C8 C9 1.515912
C9 H21 1.090277
C9 H22 1.091402
C9 C10 1.522029
C10 H25 1.090901
C10 H24 1.089943
C10 H23 1.091117
C11 C14 1.386022
C11 C13 1.392735
C12 H26 1.090468
C12 H27 1.087626
C12 C15 1.507911
C13 C16 1.384207
C14 C17 1.385901
C14 H28 1.081040
C15 H30 1.090001
C15 H29 1.089744
C15 H31 1.090327
C16 C18 1.386254
C16 H32 1.081450
C17 C18 1.384944
C17 H33 1.081116

Solvation input

CPCM Dielectric -0.02454271Eh

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 -4428.05481902 Eh
Nuclear Repulsion 2266.07885887 Eh
Electronic Energy -6694.13367788 Eh
One Electron Energy -10643.82982899 Eh
Two Electron Energy 3949.69615111 Eh
Potential Energy -8847.46298400 Eh
Kinetic Energy 4419.40816499 Eh
Virial Ratio 2.00195652
Dispersion correction -0.018790097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -70.64985 70.16510 -0.48475
y -3.43431 2.66574 -0.76857
z 8.49662 -7.11315 1.38347
μ [Debye] 4.20718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05481902 Eh
Final Single Point Energy -4428.07360911
CPCM Dielectric -0.02454271 Eh
Nuclear Repulsion 2266.07885887 Eh
Dispersion correction -0.018790097 Eh

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