GENERAL INFO

Title: Methidathion_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382195
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 2.076448
S1 C11 1.837747
S2 C12 1.785683
S2 C13 1.742415
S3 P4 1.920702
P4 O6 1.599737
P4 O5 1.600695
O5 C14 1.428252
O6 C15 1.435868
O7 C13 1.309649
O7 C16 1.431680
O8 C12 1.204611
N9 N10 1.361303
N9 C12 1.361148
N9 C11 1.427434
N10 C13 1.272689
C11 H17 1.086215
C11 H18 1.089947
C14 H19 1.090531
C14 H20 1.090659
C14 H21 1.087426
C15 H24 1.091286
C15 H23 1.086577
C15 H22 1.089346
C16 H25 1.085951
C16 H27 1.090315
C16 H26 1.090368

Solvation input

CPCM Dielectric -0.02556223Eh

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 -2181.78320740 Eh
Nuclear Repulsion 1835.64758607 Eh
Electronic Energy -4017.43079347 Eh
One Electron Energy -6660.43295446 Eh
Two Electron Energy 2643.00216098 Eh
Potential Energy -4358.25249164 Eh
Kinetic Energy 2176.46928423 Eh
Virial Ratio 2.00244153
Dispersion correction -0.014783449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.11852 -1.35785 -1.47637
y -0.06805 0.00958 -0.05847
z 0.15795 -0.64870 -0.49075
μ [Debye] 3.95730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.7832074 Eh
Final Single Point Energy -2181.79799085
CPCM Dielectric -0.02556223 Eh
Nuclear Repulsion 1835.64758607 Eh
Dispersion correction -0.014783449 Eh

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