GENERAL INFO

Title: Phosmet_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381228
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 C13 1.839271
S1 P3 2.075808
S2 P3 1.911236
P3 O6 1.617100
P3 O7 1.595831
O4 C11 1.198561
O5 C12 1.197796
O6 C18 1.422756
O7 C19 1.426169
N8 C11 1.392980
N8 C12 1.397949
N8 C13 1.426389
C9 C11 1.482605
C9 C14 1.378404
C9 C10 1.383342
C10 C15 1.378240
C10 C12 1.482176
C13 H20 1.089528
C13 H21 1.086715
C14 C16 1.391540
C14 H22 1.081645
C15 H23 1.081594
C15 C17 1.391562
C16 C17 1.392231
C16 H24 1.081737
C17 H25 1.081750
C18 H26 1.092647
C18 H28 1.090272
C18 H27 1.087552
C19 H30 1.089063
C19 H29 1.091590
C19 H31 1.086782

Total SCF energy

Value Units
Total Energy -1920.00215393 Eh
Nuclear Repulsion 2013.84495248 Eh
Electronic Energy -3933.84710641 Eh
One Electron Energy -6646.44971948 Eh
Two Electron Energy 2712.60261306 Eh
Potential Energy -3834.78185397 Eh
Kinetic Energy 1914.77970004 Eh
Virial Ratio 2.00272744
Dispersion correction -0.018970458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.48817 -7.47053 2.01764
y 9.16916 -8.08814 1.08101
z -1.22864 1.56201 0.33337
μ [Debye] 5.87953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.00215393 Eh
Final Single Point Energy -1920.02112439
Nuclear Repulsion 2013.84495248 Eh
Dispersion correction -0.018970458 Eh

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