GENERAL INFO

Title: Methidathion_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382209
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 2.094383
S1 C11 1.827210
S2 C13 1.739065
S2 C12 1.797530
S3 P4 1.920092
P4 O6 1.597253
P4 O5 1.608094
O5 C14 1.418364
O6 C15 1.425201
O7 C16 1.424075
O7 C13 1.315211
O8 C12 1.196803
N9 C11 1.426633
N9 C12 1.367409
N9 N10 1.359011
N10 C13 1.272230
C11 H17 1.090179
C11 H18 1.086666
C14 H19 1.091577
C14 H21 1.087317
C14 H20 1.092403
C15 H23 1.091164
C15 H22 1.086798
C15 H24 1.090371
C16 H27 1.090534
C16 H25 1.090522
C16 H26 1.085836

Total SCF energy

Value Units
Total Energy -2181.76557090 Eh
Nuclear Repulsion 1775.90811676 Eh
Electronic Energy -3957.67368766 Eh
One Electron Energy -6540.07402424 Eh
Two Electron Energy 2582.40033658 Eh
Potential Energy -4358.29671322 Eh
Kinetic Energy 2176.53114232 Eh
Virial Ratio 2.00240494
Dispersion correction -0.013151972 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.87738 -11.00506 0.87231
y 10.72232 -9.30670 1.41562
z 1.29856 -1.59404 -0.29548
μ [Debye] 4.29272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.7655709 Eh
Final Single Point Energy -2181.77872288
Nuclear Repulsion 1775.90811676 Eh
Dispersion correction -0.013151972 Eh

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