GENERAL INFO

Title: Methidathion_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382177
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
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 P4 2.076030
S1 C11 1.836839
S2 C12 1.782373
S2 C13 1.741198
S3 P4 1.920579
P4 O6 1.596659
P4 O5 1.602152
O5 C14 1.431657
O6 C15 1.436024
O7 C13 1.310367
O7 C16 1.433239
O8 C12 1.207326
N9 N10 1.363418
N9 C12 1.360541
N9 C11 1.429271
N10 C13 1.275262
C11 H18 1.088883
C11 H17 1.085896
C14 H21 1.090150
C14 H19 1.091270
C14 H20 1.086901
C15 H24 1.086064
C15 H23 1.088826
C15 H22 1.090587
C16 H27 1.085139
C16 H26 1.089610
C16 H25 1.089669

Solvation input

CPCM Dielectric -0.03068299Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.77959319 Eh
Nuclear Repulsion 1833.40495759 Eh
Electronic Energy -4015.18455077 Eh
One Electron Energy -6656.07987799 Eh
Two Electron Energy 2640.89532721 Eh
Potential Energy -4358.24433358 Eh
Kinetic Energy 2176.46474039 Eh
Virial Ratio 2.00244197
Dispersion correction -0.014747417 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.49219 -1.13139 -1.62358
y -0.80634 0.67167 -0.13466
z -0.97409 0.14993 -0.82416
μ [Debye] 4.64070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77959319 Eh
Final Single Point Energy -2181.7943406
CPCM Dielectric -0.03068299 Eh
Nuclear Repulsion 1833.40495759 Eh
Dispersion correction -0.014747417 Eh

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