GENERAL INFO

Title: Methidathion_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382198
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 2.102372
S1 C11 1.829841
S2 C12 1.786383
S2 C13 1.743736
S3 P4 1.918509
P4 O5 1.603216
P4 O6 1.592401
O5 C14 1.430835
O6 C15 1.431426
O7 C13 1.309378
O7 C16 1.433101
O8 C12 1.203983
N9 N10 1.362321
N9 C12 1.360905
N9 C11 1.429134
N10 C13 1.272615
C11 H17 1.087874
C11 H18 1.088585
C14 H20 1.087134
C14 H19 1.091410
C14 H21 1.089867
C15 H22 1.087151
C15 H23 1.090120
C15 H24 1.090874
C16 H26 1.090063
C16 H25 1.090236
C16 H27 1.085865

Solvation input

CPCM Dielectric -0.02337510Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2181.78198079 Eh
Nuclear Repulsion 1825.38773768 Eh
Electronic Energy -4007.16971847 Eh
One Electron Energy -6639.36241453 Eh
Two Electron Energy 2632.19269606 Eh
Potential Energy -4358.25039059 Eh
Kinetic Energy 2176.46840981 Eh
Virial Ratio 2.00244137
Dispersion correction -0.014802119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.15288 -7.76377 0.38911
y 5.21410 -4.46306 0.75104
z 2.97897 -2.26492 0.71406
μ [Debye] 2.81365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78198079 Eh
Final Single Point Energy -2181.79678291
CPCM Dielectric -0.0233751 Eh
Nuclear Repulsion 1825.38773768 Eh
Dispersion correction -0.014802119 Eh

Report data Creative Commons License
This HTML file Creative Commons License