GENERAL INFO

Title: Terbufos_CONF229_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/391101
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 1.846593
S1 C11 1.794429
S2 P4 2.087098
S2 C11 1.831155
S3 P4 1.928605
P4 O6 1.603910
P4 O5 1.601379
O5 C12 1.445398
O6 C13 1.438394
C7 C8 1.525684
C7 C9 1.521136
C7 C10 1.522083
C8 H17 1.091753
C8 H18 1.091472
C8 H16 1.090949
C9 H21 1.092631
C9 H20 1.090070
C9 H19 1.090751
C10 H22 1.091249
C10 H23 1.090242
C10 H24 1.092990
C11 H25 1.088239
C11 H26 1.090103
C12 H28 1.092407
C12 C14 1.506489
C12 H27 1.090937
C13 C15 1.509201
C13 H30 1.089103
C13 H29 1.091857
C14 H33 1.089699
C14 H32 1.089970
C14 H31 1.089894
C15 H35 1.090052
C15 H34 1.090716
C15 H36 1.090750

Solvation input

CPCM Dielectric -0.01963599Eh

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 -2042.18614285 Eh
Nuclear Repulsion 1702.01361594 Eh
Electronic Energy -3744.19975879 Eh
One Electron Energy -6199.75998851 Eh
Two Electron Energy 2455.56022972 Eh
Potential Energy -4079.15356369 Eh
Kinetic Energy 2036.96742084 Eh
Virial Ratio 2.00256201
Dispersion correction -0.017415942 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.63935 -14.14462 0.49473
y 3.85797 -3.50149 0.35648
z 5.90015 -4.87711 1.02304
μ [Debye] 3.02725

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2042.18614285 Eh
Final Single Point Energy -2042.20355879
CPCM Dielectric -0.01963599 Eh
Nuclear Repulsion 1702.01361594 Eh
Dispersion correction -0.017415942 Eh

Report data Creative Commons License
This HTML file Creative Commons License