GENERAL INFO

Title: Terbufos_CONF345_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391005
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 1.807438
S1 C7 1.843333
S2 C11 1.814010
S2 P4 2.088935
S3 P4 1.928059
P4 O5 1.595175
P4 O6 1.603132
O5 C12 1.443377
O6 C13 1.442350
C7 C10 1.524988
C7 C8 1.521698
C7 C9 1.521868
C8 H16 1.092722
C8 H17 1.089922
C8 H18 1.089955
C9 H19 1.090556
C9 H20 1.091042
C9 H21 1.092779
C10 H22 1.090711
C10 H23 1.091733
C10 H24 1.091799
C11 H25 1.090102
C11 H26 1.090105
C12 H27 1.090919
C12 H28 1.091122
C12 C14 1.506049
C13 H30 1.088611
C13 H29 1.091210
C13 C15 1.508461
C14 H33 1.089938
C14 H31 1.089983
C14 H32 1.090147
C15 H34 1.089769
C15 H36 1.090487
C15 H35 1.089632

Solvation input

CPCM Dielectric -0.01831537Eh

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 -2042.18513331 Eh
Nuclear Repulsion 1724.92330175 Eh
Electronic Energy -3767.10843506 Eh
One Electron Energy -6245.60844710 Eh
Two Electron Energy 2478.50001203 Eh
Potential Energy -4079.16759883 Eh
Kinetic Energy 2036.98246552 Eh
Virial Ratio 2.00255411
Dispersion correction -0.018233717 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.16332 -12.74108 0.42223
y -9.77240 9.79462 0.02221
z -5.71014 5.15839 -0.55175
μ [Debye] 1.76688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18513331 Eh
Final Single Point Energy -2042.20336703
CPCM Dielectric -0.01831537 Eh
Nuclear Repulsion 1724.92330175 Eh
Dispersion correction -0.018233717 Eh

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