GENERAL INFO

Title: Phosmet_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381204
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 1.843333
S1 P3 2.074973
S2 P3 1.920592
P3 O6 1.599572
P3 O7 1.600655
O4 C11 1.202280
O5 C12 1.202966
O6 C18 1.433031
O7 C19 1.428732
N8 C11 1.391895
N8 C12 1.393574
N8 C13 1.424766
C9 C14 1.377866
C9 C11 1.477608
C9 C10 1.384850
C10 C12 1.477983
C10 C15 1.378104
C13 H20 1.089940
C13 H21 1.086426
C14 C16 1.392973
C14 H22 1.081909
C15 C17 1.392632
C15 H23 1.081988
C16 H24 1.081733
C16 C17 1.391615
C17 H25 1.081776
C18 H27 1.091107
C18 H26 1.089189
C18 H28 1.086468
C19 H30 1.086610
C19 H31 1.091100
C19 H29 1.090258

Solvation input

CPCM Dielectric -0.03093640Eh

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 -1920.02391019 Eh
Nuclear Repulsion 2019.28276011 Eh
Electronic Energy -3939.30667031 Eh
One Electron Energy -6657.80828716 Eh
Two Electron Energy 2718.50161685 Eh
Potential Energy -3834.75424487 Eh
Kinetic Energy 1914.73033468 Eh
Virial Ratio 2.00276466
Dispersion correction -0.018945452 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.15226 -5.59426 2.55800
y 9.69143 -8.00947 1.68197
z -1.38594 1.84558 0.45964
μ [Debye] 7.86876

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.02391019 Eh
Final Single Point Energy -1920.04285565
CPCM Dielectric -0.0309364 Eh
Nuclear Repulsion 2019.28276011 Eh
Dispersion correction -0.018945452 Eh

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