GENERAL INFO

Title: Profenofos_CONF745_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395446
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 1.884028
Cl2 C13 1.720944
S3 P4 2.058798
S3 C8 1.836490
P4 O7 1.479655
P4 O5 1.629892
P4 O6 1.585642
O5 C11 1.365114
O6 C12 1.451308
C8 H19 1.091825
C8 C9 1.517450
C8 H20 1.088729
C9 H21 1.092469
C9 H22 1.094001
C9 C10 1.518098
C10 H25 1.090388
C10 H23 1.091725
C10 H24 1.090465
C11 C14 1.385244
C11 C13 1.390265
C12 H27 1.092313
C12 H26 1.088800
C12 C15 1.507724
C13 C16 1.385779
C14 C17 1.384860
C14 H28 1.081475
C15 H30 1.090412
C15 H29 1.089631
C15 H31 1.091043
C16 H32 1.081561
C16 C18 1.385872
C17 H33 1.081310
C17 C18 1.386512

Solvation input

CPCM Dielectric -0.01987728Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.06764511 Eh
Nuclear Repulsion 2229.39829351 Eh
Electronic Energy -6657.46593862 Eh
One Electron Energy -10571.48892508 Eh
Two Electron Energy 3914.02298646 Eh
Potential Energy -8847.49160017 Eh
Kinetic Energy 4419.42395506 Eh
Virial Ratio 2.00195584
Dispersion correction -0.016902023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.63678 87.43359 -1.20319
y -9.88203 10.08836 0.20633
z -5.82360 5.55588 -0.26771
μ [Debye] 3.17665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.06764511 Eh
Final Single Point Energy -4428.08454713
CPCM Dielectric -0.01987728 Eh
Nuclear Repulsion 2229.39829351 Eh
Dispersion correction -0.016902023 Eh

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