GENERAL INFO

Title: Methidathion_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382194
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 2.075258
S1 C11 1.836937
S2 C12 1.785432
S2 C13 1.741645
S3 P4 1.920349
P4 O6 1.599036
P4 O5 1.602797
O5 C14 1.429216
O6 C15 1.435265
O7 C13 1.309966
O7 C16 1.432103
O8 C12 1.204601
N9 N10 1.361078
N9 C12 1.361322
N9 C11 1.427772
N10 C13 1.272663
C11 H17 1.086328
C11 H18 1.089975
C14 H20 1.090489
C14 H21 1.091223
C14 H19 1.086884
C15 H24 1.089375
C15 H23 1.091304
C15 H22 1.086613
C16 H26 1.085792
C16 H25 1.090428
C16 H27 1.090158

Solvation input

CPCM Dielectric -0.02554006Eh

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 -2181.78299543 Eh
Nuclear Repulsion 1840.58550015 Eh
Electronic Energy -4022.36849558 Eh
One Electron Energy -6670.22777583 Eh
Two Electron Energy 2647.85928025 Eh
Potential Energy -4358.25588387 Eh
Kinetic Energy 2176.47288844 Eh
Virial Ratio 2.00243978
Dispersion correction -0.014956220 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.11178 -1.52140 -1.40962
y 0.38632 -0.36091 0.02540
z 0.16439 -0.62891 -0.46453
μ [Debye] 3.77305

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78299543 Eh
Final Single Point Energy -2181.79795165
CPCM Dielectric -0.02554006 Eh
Nuclear Repulsion 1840.58550015 Eh
Dispersion correction -0.014956220 Eh

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