GENERAL INFO

Title: Terbufos_CONF238_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391460
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 1.843434
S1 C11 1.795095
S2 P4 2.084225
S2 C11 1.826026
S3 P4 1.930068
P4 O5 1.598660
P4 O6 1.602415
O5 C12 1.443526
O6 C13 1.438163
C7 C9 1.521562
C7 C8 1.526910
C7 C10 1.522378
C8 H17 1.091461
C8 H16 1.091584
C8 H18 1.091859
C9 H21 1.093246
C9 H20 1.090143
C9 H19 1.089825
C10 H24 1.091210
C10 H23 1.093030
C10 H22 1.090365
C11 H26 1.090552
C11 H25 1.089645
C12 H27 1.089762
C12 C14 1.508007
C12 H28 1.092583
C13 H29 1.089911
C13 H30 1.090169
C13 C15 1.507748
C14 H32 1.090453
C14 H31 1.089513
C14 H33 1.090819
C15 H36 1.091072
C15 H34 1.090611
C15 H35 1.090550

Solvation input

CPCM Dielectric -0.01727790Eh

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 -2042.19756283 Eh
Nuclear Repulsion 1727.22641106 Eh
Electronic Energy -3769.42397389 Eh
One Electron Energy -6250.07354543 Eh
Two Electron Energy 2480.64957154 Eh
Potential Energy -4079.16543973 Eh
Kinetic Energy 2036.96787690 Eh
Virial Ratio 2.00256739
Dispersion correction -0.018309705 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.09545 -9.44428 0.65117
y 10.19876 -9.45647 0.74229
z 6.07030 -4.96591 1.10439
μ [Debye] 3.76554

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19756283 Eh
Final Single Point Energy -2042.21587254
CPCM Dielectric -0.0172779 Eh
Nuclear Repulsion 1727.22641106 Eh
Dispersion correction -0.018309705 Eh

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