GENERAL INFO

Title: Methidathion_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382176
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 2.076502
S1 C11 1.836607
S2 C13 1.740947
S2 C12 1.780243
S3 P4 1.919602
P4 O5 1.598102
P4 O6 1.603289
O5 C14 1.436577
O6 C15 1.431487
O7 C13 1.310331
O7 C16 1.433758
O8 C12 1.207698
N9 C11 1.428798
N9 C12 1.360429
N9 N10 1.364006
N10 C13 1.275366
C11 H18 1.085837
C11 H17 1.089216
C14 H19 1.090593
C14 H20 1.086331
C14 H21 1.088793
C15 H24 1.086765
C15 H22 1.091153
C15 H23 1.090091
C16 H26 1.089685
C16 H25 1.085335
C16 H27 1.089611

Solvation input

CPCM Dielectric -0.03078388Eh

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 -2181.77972489 Eh
Nuclear Repulsion 1829.39863932 Eh
Electronic Energy -4011.17836421 Eh
One Electron Energy -6648.13499143 Eh
Two Electron Energy 2636.95662722 Eh
Potential Energy -4358.23763445 Eh
Kinetic Energy 2176.45790956 Eh
Virial Ratio 2.00244517
Dispersion correction -0.014600752 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.75937 -1.00558 -1.76495
y -0.22877 0.58468 0.35591
z 0.94476 -0.67944 0.26532
μ [Debye] 4.62588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77972489 Eh
Final Single Point Energy -2181.79432564
CPCM Dielectric -0.03078388 Eh
Nuclear Repulsion 1829.39863932 Eh
Dispersion correction -0.014600752 Eh

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