GENERAL INFO

Title: Methidathion_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382184
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 2.077346
S1 C11 1.839146
S2 C12 1.786448
S2 C13 1.742527
S3 P4 1.921516
P4 O5 1.604559
P4 O6 1.594967
O5 C14 1.429013
O6 C15 1.433972
O7 C13 1.310669
O7 C16 1.431630
O8 C12 1.204462
N9 N10 1.361605
N9 C11 1.428494
N9 C12 1.357781
N10 C13 1.272714
C11 H18 1.085620
C11 H17 1.089827
C14 H21 1.090649
C14 H20 1.087094
C14 H19 1.091742
C15 H23 1.090094
C15 H22 1.086508
C15 H24 1.089730
C16 H25 1.090383
C16 H27 1.090372
C16 H26 1.085888

Solvation input

CPCM Dielectric -0.02610868Eh

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 -2181.78194157 Eh
Nuclear Repulsion 1839.38160144 Eh
Electronic Energy -4021.16354301 Eh
One Electron Energy -6667.27037836 Eh
Two Electron Energy 2646.10683535 Eh
Potential Energy -4358.25130356 Eh
Kinetic Energy 2176.46936199 Eh
Virial Ratio 2.00244092
Dispersion correction -0.015268188 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.29517 -1.71538 -1.42021
y 14.10209 -11.18494 2.91715
z 0.97709 -1.04680 -0.06971
μ [Debye] 8.24877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.78194157 Eh
Final Single Point Energy -2181.79720975
CPCM Dielectric -0.02610868 Eh
Nuclear Repulsion 1839.38160144 Eh
Dispersion correction -0.015268188 Eh

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