GENERAL INFO

Title: Phosmet_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381188
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 1.840247
S1 P3 2.074082
S2 P3 1.921142
P3 O7 1.601927
P3 O6 1.598609
O4 C11 1.205113
O5 C12 1.204783
O6 C18 1.436272
O7 C19 1.430913
N8 C11 1.390299
N8 C12 1.394253
N8 C13 1.427104
C9 C10 1.385286
C9 C11 1.476118
C9 C14 1.378035
C10 C15 1.377958
C10 C12 1.476153
C13 H21 1.086843
C13 H20 1.089421
C14 H22 1.081738
C14 C16 1.393031
C15 C17 1.393399
C15 H23 1.081735
C16 C17 1.391705
C16 H24 1.081555
C17 H25 1.081535
C18 H26 1.088932
C18 H27 1.090511
C18 H28 1.086449
C19 H31 1.090510
C19 H30 1.086386
C19 H29 1.089889

Solvation input

CPCM Dielectric -0.03779847Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1920.01967834 Eh
Nuclear Repulsion 2001.47499061 Eh
Electronic Energy -3921.49466895 Eh
One Electron Energy -6622.55430993 Eh
Two Electron Energy 2701.05964098 Eh
Potential Energy -3834.73757955 Eh
Kinetic Energy 1914.71790122 Eh
Virial Ratio 2.00276896
Dispersion correction -0.018213511 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.40972 -2.47065 1.93907
y 8.20168 -7.16465 1.03703
z 7.13464 -5.05341 2.08123
μ [Debye] 7.69579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.01967834 Eh
Final Single Point Energy -1920.03789185
CPCM Dielectric -0.03779847 Eh
Nuclear Repulsion 2001.47499061 Eh
Dispersion correction -0.018213511 Eh

Report data Creative Commons License
This HTML file Creative Commons License