GENERAL INFO

Title: Phosmet_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381201
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 1.840405
S1 P3 2.075748
S2 P3 1.922105
P3 O7 1.602326
P3 O6 1.598527
O4 C11 1.203050
O5 C12 1.202953
O6 C18 1.434167
O7 C19 1.428889
N8 C11 1.390231
N8 C12 1.393562
N8 C13 1.425517
C9 C10 1.385220
C9 C11 1.478226
C9 C14 1.378172
C10 C15 1.378288
C10 C12 1.478035
C13 H20 1.089998
C13 H21 1.086997
C14 H22 1.082117
C14 C16 1.392932
C15 C17 1.393062
C15 H23 1.082131
C16 C17 1.391677
C16 H24 1.081939
C17 H25 1.082053
C18 H26 1.089398
C18 H27 1.091191
C18 H28 1.086990
C19 H31 1.091725
C19 H30 1.087610
C19 H29 1.090429

Solvation input

CPCM Dielectric -0.03130764Eh

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 -1920.02639685 Eh
Nuclear Repulsion 1993.61257798 Eh
Electronic Energy -3913.63897482 Eh
One Electron Energy -6606.71888988 Eh
Two Electron Energy 2693.07991506 Eh
Potential Energy -3834.73681487 Eh
Kinetic Energy 1914.71041803 Eh
Virial Ratio 2.00277639
Dispersion correction -0.017868045 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.28532 -2.43268 1.85264
y 8.16134 -7.19446 0.96688
z 7.04761 -5.05631 1.99131
μ [Debye] 7.33715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1920.02639685 Eh
Final Single Point Energy -1920.04426489
CPCM Dielectric -0.03130764 Eh
Nuclear Repulsion 1993.61257798 Eh
Dispersion correction -0.017868045 Eh

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