GENERAL INFO

Title: Phosmet_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381202
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 1.838705
S1 P3 2.076461
S2 P3 1.920985
P3 O6 1.598340
P3 O7 1.602890
O4 C11 1.203137
O5 C12 1.203121
O6 C18 1.433996
O7 C19 1.429293
N8 C11 1.392996
N8 C12 1.390109
N8 C13 1.425654
C9 C11 1.477643
C9 C14 1.377886
C9 C10 1.385315
C10 C15 1.378253
C10 C12 1.478374
C13 H21 1.087189
C13 H20 1.089690
C14 C16 1.393013
C14 H22 1.082073
C15 C17 1.393155
C15 H23 1.082064
C16 C17 1.391733
C16 H24 1.081917
C17 H25 1.081912
C18 H28 1.086943
C18 H26 1.089462
C18 H27 1.091146
C19 H30 1.086748
C19 H29 1.089939
C19 H31 1.091035

Solvation input

CPCM Dielectric -0.03118464Eh

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 -1920.02662582 Eh
Nuclear Repulsion 1990.75573396 Eh
Electronic Energy -3910.78235977 Eh
One Electron Energy -6601.00335975 Eh
Two Electron Energy 2690.22099998 Eh
Potential Energy -3834.74524894 Eh
Kinetic Energy 1914.71862312 Eh
Virial Ratio 2.00277221
Dispersion correction -0.017736306 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.67890 -2.60792 2.07098
y -4.99443 3.57905 -1.41537
z 9.19924 -7.87237 1.32687
μ [Debye] 7.21300

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.02662582 Eh
Final Single Point Energy -1920.04436212
CPCM Dielectric -0.03118464 Eh
Nuclear Repulsion 1990.75573396 Eh
Dispersion correction -0.017736306 Eh

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