GENERAL INFO

Title: Terbufos_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391541
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H21O2PS3
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
S1 C7 1.848807
S1 C11 1.793290
S2 C11 1.823986
S2 P4 2.096174
S3 P4 1.927939
P4 O6 1.602036
P4 O5 1.596221
O5 C12 1.442071
O6 C13 1.440983
C7 C10 1.526852
C7 C8 1.524056
C7 C9 1.520474
C8 H17 1.093512
C8 H18 1.090615
C8 H16 1.089152
C9 H19 1.090890
C9 H20 1.092696
C9 H21 1.091016
C10 H23 1.092267
C10 H24 1.090738
C10 H22 1.092149
C11 H26 1.090312
C11 H25 1.090740
C12 H27 1.092163
C12 H28 1.088874
C12 C14 1.508731
C13 C15 1.508263
C13 H29 1.090158
C13 H30 1.091379
C14 H31 1.090868
C14 H32 1.090048
C14 H33 1.089985
C15 H35 1.090563
C15 H36 1.091075
C15 H34 1.089910

Solvation input

CPCM Dielectric -0.01534502Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.19621558 Eh
Nuclear Repulsion 1725.44064862 Eh
Electronic Energy -3767.63686420 Eh
One Electron Energy -6246.36036345 Eh
Two Electron Energy 2478.72349925 Eh
Potential Energy -4079.15967477 Eh
Kinetic Energy 2036.96345919 Eh
Virial Ratio 2.00256890
Dispersion correction -0.018916156 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.58477 -10.00687 0.57790
y 10.00009 -9.83871 0.16138
z 10.39162 -9.29910 1.09252
μ [Debye] 3.16821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19621558 Eh
Final Single Point Energy -2042.21513174
CPCM Dielectric -0.01534502 Eh
Nuclear Repulsion 1725.44064862 Eh
Dispersion correction -0.018916156 Eh

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