GENERAL INFO

Title: Methidathion_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382164
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 2.085215
S1 C11 1.837788
S2 C12 1.778157
S2 C13 1.738646
S3 P4 1.920028
P4 O6 1.597606
P4 O5 1.595643
O5 C14 1.431744
O6 C15 1.433270
O7 C13 1.310812
O7 C16 1.433339
O8 C12 1.208607
N9 N10 1.363106
N9 C12 1.360204
N9 C11 1.428712
N10 C13 1.275732
C11 H17 1.085926
C11 H18 1.089967
C14 H21 1.086344
C14 H20 1.090456
C14 H19 1.090277
C15 H22 1.090324
C15 H23 1.089653
C15 H24 1.086585
C16 H25 1.085339
C16 H27 1.089804
C16 H26 1.089585

Solvation input

CPCM Dielectric -0.03272247Eh

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 -2181.77947604 Eh
Nuclear Repulsion 1860.88663981 Eh
Electronic Energy -4042.66611584 Eh
One Electron Energy -6710.48133715 Eh
Two Electron Energy 2667.81522131 Eh
Potential Energy -4358.24119381 Eh
Kinetic Energy 2176.46171777 Eh
Virial Ratio 2.00244330
Dispersion correction -0.016295405 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.72777 -0.05468 -1.78245
y 4.91876 -3.73289 1.18588
z -4.06848 2.74909 -1.31939
μ [Debye] 6.39211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.77947604 Eh
Final Single Point Energy -2181.79577144
CPCM Dielectric -0.03272247 Eh
Nuclear Repulsion 1860.88663981 Eh
Dispersion correction -0.016295405 Eh

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