GENERAL INFO

Title: Terbufos_CONF301_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391037
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 1.794411
S1 C7 1.845181
S2 P4 2.075748
S2 C11 1.835495
S3 P4 1.925816
P4 O6 1.598395
P4 O5 1.598965
O5 C12 1.442020
O6 C13 1.443394
C7 C8 1.522049
C7 C10 1.525569
C7 C9 1.521250
C8 H16 1.089571
C8 H17 1.090939
C8 H18 1.092472
C9 H20 1.092656
C9 H21 1.089570
C9 H19 1.090787
C10 H23 1.091352
C10 H22 1.090709
C10 H24 1.091578
C11 H26 1.088412
C11 H25 1.089824
C12 H28 1.091603
C12 H27 1.088364
C12 C14 1.509566
C13 C15 1.508237
C13 H30 1.092732
C13 H29 1.088060
C14 H31 1.089027
C14 H33 1.089954
C14 H32 1.089888
C15 H36 1.089965
C15 H34 1.090302
C15 H35 1.089495

Solvation input

CPCM Dielectric -0.02112785Eh

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 -2042.18835535 Eh
Nuclear Repulsion 1712.20757385 Eh
Electronic Energy -3754.39592920 Eh
One Electron Energy -6219.64085869 Eh
Two Electron Energy 2465.24492949 Eh
Potential Energy -4079.16898915 Eh
Kinetic Energy 2036.98063380 Eh
Virial Ratio 2.00255659
Dispersion correction -0.018039143 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.65963 -17.97167 1.68796
y -3.86406 2.63498 -1.22908
z 3.70928 -3.11289 0.59639
μ [Debye] 5.51957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18835535 Eh
Final Single Point Energy -2042.20639449
CPCM Dielectric -0.02112785 Eh
Nuclear Repulsion 1712.20757385 Eh
Dispersion correction -0.018039143 Eh

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