GENERAL INFO

Title: Methidathion_CONF75_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382183
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 2.086599
S1 C11 1.840540
S2 C12 1.782742
S2 C13 1.739453
S3 P4 1.920012
P4 O6 1.596993
P4 O5 1.594107
O5 C14 1.429106
O6 C15 1.430199
O7 C13 1.310081
O7 C16 1.431258
O8 C12 1.205003
N9 N10 1.361432
N9 C12 1.361564
N9 C11 1.426038
N10 C13 1.273579
C11 H17 1.086042
C11 H18 1.090381
C14 H19 1.090635
C14 H20 1.090942
C14 H21 1.086568
C15 H23 1.090243
C15 H22 1.090830
C15 H24 1.087036
C16 H25 1.085988
C16 H27 1.090229
C16 H26 1.090338

Solvation input

CPCM Dielectric -0.02663249Eh

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 -2181.78296887 Eh
Nuclear Repulsion 1859.40620522 Eh
Electronic Energy -4041.18917410 Eh
One Electron Energy -6707.43146145 Eh
Two Electron Energy 2666.24228735 Eh
Potential Energy -4358.25996404 Eh
Kinetic Energy 2176.47699516 Eh
Virial Ratio 2.00243787
Dispersion correction -0.016221306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.85703 0.10061 -1.75643
y 5.09448 -3.98938 1.10509
z -3.98721 2.80901 -1.17820
μ [Debye] 6.06550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78296887 Eh
Final Single Point Energy -2181.79919018
CPCM Dielectric -0.02663249 Eh
Nuclear Repulsion 1859.40620522 Eh
Dispersion correction -0.016221306 Eh

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