GENERAL INFO

Title: Phosmet_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381233
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H12NO4PS2
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 P3 2.083397
S1 C13 1.835181
S2 P3 1.921775
P3 O7 1.596194
P3 O6 1.603952
O4 C11 1.198151
O5 C12 1.199751
O6 C18 1.423180
O7 C19 1.426801
N8 C12 1.396266
N8 C11 1.394583
N8 C13 1.423439
C9 C14 1.377883
C9 C11 1.481535
C9 C10 1.383330
C10 C15 1.377694
C10 C12 1.481256
C13 H21 1.089366
C13 H20 1.087225
C14 H22 1.081548
C14 C16 1.391283
C15 C17 1.391260
C15 H23 1.081478
C16 H24 1.081780
C16 C17 1.391702
C17 H25 1.081761
C18 H28 1.091615
C18 H26 1.087223
C18 H27 1.090355
C19 H30 1.089176
C19 H29 1.086490
C19 H31 1.090183

Total SCF energy

Value Units
Total Energy -1920.00135377 Eh
Nuclear Repulsion 1995.11670993 Eh
Electronic Energy -3915.11806370 Eh
One Electron Energy -6609.79369028 Eh
Two Electron Energy 2694.67562658 Eh
Potential Energy -3834.79076316 Eh
Kinetic Energy 1914.78940938 Eh
Virial Ratio 2.00272194
Dispersion correction -0.016914603 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.30249 0.15823 0.46072
y 6.79740 -6.18883 0.60857
z 2.20415 -2.07618 0.12798
μ [Debye] 1.96723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.00135377 Eh
Final Single Point Energy -1920.01826838
Nuclear Repulsion 1995.11670993 Eh
Dispersion correction -0.016914603 Eh

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