GENERAL INFO

Title: Terbufos_CONF555_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391262
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 C11 1.807184
S1 C7 1.843253
S2 C11 1.812436
S2 P4 2.085924
S3 P4 1.928303
P4 O6 1.601843
P4 O5 1.592726
O5 C12 1.444972
O6 C13 1.439907
C7 C10 1.525771
C7 C8 1.522324
C7 C9 1.522191
C8 H16 1.093183
C8 H17 1.090195
C8 H18 1.090540
C9 H21 1.093023
C9 H20 1.091294
C9 H19 1.090703
C10 H24 1.091230
C10 H22 1.091736
C10 H23 1.092091
C11 H25 1.090516
C11 H26 1.090458
C12 C14 1.507109
C12 H27 1.089872
C12 H28 1.092105
C13 H29 1.091609
C13 C15 1.506665
C13 H30 1.092510
C14 H31 1.090304
C14 H33 1.089766
C14 H32 1.090760
C15 H34 1.090484
C15 H35 1.090353
C15 H36 1.090394

Solvation input

CPCM Dielectric -0.01691596Eh

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 -2042.19989442 Eh
Nuclear Repulsion 1706.97565001 Eh
Electronic Energy -3749.17554443 Eh
One Electron Energy -6209.71174457 Eh
Two Electron Energy 2460.53620013 Eh
Potential Energy -4079.15922575 Eh
Kinetic Energy 2036.95933132 Eh
Virial Ratio 2.00257274
Dispersion correction -0.017492724 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.79624 -8.53500 0.26124
y -10.65408 10.78811 0.13403
z -7.22661 6.89095 -0.33566
μ [Debye] 1.13352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19989442 Eh
Final Single Point Energy -2042.21738715
CPCM Dielectric -0.01691596 Eh
Nuclear Repulsion 1706.97565001 Eh
Dispersion correction -0.017492724 Eh

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