GENERAL INFO

Title: Terbufos_CONF648_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390850
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 1.844234
S1 C11 1.809327
S2 P4 2.083805
S2 C11 1.822513
S3 P4 1.923810
P4 O6 1.597767
P4 O5 1.597456
O5 C12 1.441324
O6 C13 1.442737
C7 C8 1.525453
C7 C10 1.522114
C7 C9 1.522404
C8 H18 1.091600
C8 H16 1.090944
C8 H17 1.091764
C9 H19 1.090916
C9 H21 1.092712
C9 H20 1.090249
C10 H23 1.092712
C10 H22 1.089829
C10 H24 1.090792
C11 H26 1.089643
C11 H25 1.089085
C12 H28 1.090329
C12 H27 1.091848
C12 C14 1.504365
C13 H29 1.091223
C13 H30 1.088206
C13 C15 1.508288
C14 H32 1.089874
C14 H33 1.088958
C14 H31 1.089917
C15 H35 1.090138
C15 H34 1.090390
C15 H36 1.089613

Solvation input

CPCM Dielectric -0.02125757Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2042.18848124 Eh
Nuclear Repulsion 1734.13977732 Eh
Electronic Energy -3776.32825857 Eh
One Electron Energy -6263.30222106 Eh
Two Electron Energy 2486.97396249 Eh
Potential Energy -4079.16400931 Eh
Kinetic Energy 2036.97552807 Eh
Virial Ratio 2.00255916
Dispersion correction -0.019470713 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.68967 -19.48223 2.20744
y -2.73865 3.34316 0.60451
z 13.96949 -12.88141 1.08808
μ [Debye] 6.44141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18848124 Eh
Final Single Point Energy -2042.20795196
CPCM Dielectric -0.02125757 Eh
Nuclear Repulsion 1734.13977732 Eh
Dispersion correction -0.019470713 Eh

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