GENERAL INFO

Title: Methidathion_CONF42_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382171
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 2.076248
S1 C11 1.836264
S2 C12 1.780412
S2 C13 1.740266
S3 P4 1.920600
P4 O6 1.598444
P4 O5 1.603299
O5 C14 1.431031
O6 C15 1.435809
O7 C13 1.310813
O7 C16 1.433606
O8 C12 1.207419
N9 N10 1.363079
N9 C12 1.361405
N9 C11 1.429794
N10 C13 1.275078
C11 H17 1.086139
C11 H18 1.089483
C14 H20 1.090050
C14 H21 1.091058
C14 H19 1.086412
C15 H23 1.086201
C15 H24 1.090527
C15 H22 1.088994
C16 H27 1.085317
C16 H26 1.089727
C16 H25 1.089597

Solvation input

CPCM Dielectric -0.03060634Eh

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 -2181.77832770 Eh
Nuclear Repulsion 1848.91134645 Eh
Electronic Energy -4030.68967415 Eh
One Electron Energy -6686.96989677 Eh
Two Electron Energy 2656.28022262 Eh
Potential Energy -4358.24217201 Eh
Kinetic Energy 2176.46384431 Eh
Virial Ratio 2.00244180
Dispersion correction -0.015170121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.31551 -1.19956 -1.51507
y 1.05855 -0.81070 0.24785
z 0.08812 -0.58669 -0.49857
μ [Debye] 4.10281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.7783277 Eh
Final Single Point Energy -2181.79349782
CPCM Dielectric -0.03060634 Eh
Nuclear Repulsion 1848.91134645 Eh
Dispersion correction -0.015170121 Eh

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