GENERAL INFO

Title: Terbufos_CONF348_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391372
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 1.845289
S1 C11 1.810639
S2 P4 2.095348
S2 C11 1.818523
S3 P4 1.923875
P4 O6 1.598448
P4 O5 1.589618
O5 C12 1.444100
O6 C13 1.441115
C7 C8 1.525940
C7 C10 1.522089
C7 C9 1.521808
C8 H17 1.092047
C8 H16 1.091760
C8 H18 1.091134
C9 H20 1.093247
C9 H21 1.090644
C9 H19 1.090555
C10 H24 1.090704
C10 H23 1.092495
C10 H22 1.089818
C11 H26 1.091549
C11 H25 1.089255
C12 H27 1.092607
C12 H28 1.091261
C12 C14 1.506378
C13 H29 1.091371
C13 C15 1.506136
C13 H30 1.092214
C14 H31 1.090696
C14 H32 1.090667
C14 H33 1.089977
C15 H35 1.090303
C15 H36 1.090309
C15 H34 1.090517

Solvation input

CPCM Dielectric -0.01642558Eh

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 -2042.19977106 Eh
Nuclear Repulsion 1716.59969901 Eh
Electronic Energy -3758.79947007 Eh
One Electron Energy -6228.59412726 Eh
Two Electron Energy 2469.79465719 Eh
Potential Energy -4079.15709275 Eh
Kinetic Energy 2036.95732168 Eh
Virial Ratio 2.00257367
Dispersion correction -0.018537288 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.10639 -6.35904 -0.25266
y -11.42388 10.94255 -0.48133
z -5.29847 6.05749 0.75901
μ [Debye] 2.37304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.19977106 Eh
Final Single Point Energy -2042.21830835
CPCM Dielectric -0.01642558 Eh
Nuclear Repulsion 1716.59969901 Eh
Dispersion correction -0.018537288 Eh

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