GENERAL INFO

Title: Fosthiazate_CONF317_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383297
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H18NO3PS2
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 C9 1.853185
S1 P3 2.072889
S2 C10 1.816016
S2 C12 1.772919
P3 O4 1.592351
P3 O5 1.482051
P3 N7 1.700845
O4 C15 1.443603
O6 C12 1.204904
N7 C12 1.368870
N7 C8 1.462925
C8 C10 1.519272
C8 H18 1.091100
C8 H17 1.087096
C9 H19 1.089846
C9 C11 1.521724
C9 C13 1.519131
C10 H20 1.087712
C10 H21 1.089371
C11 H22 1.093737
C11 H23 1.094618
C11 C14 1.518340
C13 H24 1.091238
C13 H25 1.091703
C13 H26 1.089441
C14 H27 1.091558
C14 H29 1.090585
C14 H28 1.091238
C15 H30 1.092250
C15 C16 1.506176
C15 H31 1.091536
C16 H34 1.090205
C16 H32 1.090313
C16 H33 1.090299

Solvation input

CPCM Dielectric -0.02881287Eh

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 -1772.21327171 Eh
Nuclear Repulsion 1694.38069172 Eh
Electronic Energy -3466.59396343 Eh
One Electron Energy -5809.11829530 Eh
Two Electron Energy 2342.52433187 Eh
Potential Energy -3539.45152925 Eh
Kinetic Energy 1767.23825754 Eh
Virial Ratio 2.00281513
Dispersion correction -0.016623283 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.51053 -14.35551 0.15502
y 7.01214 -6.36623 0.64591
z -5.98384 4.64862 -1.33522
μ [Debye] 3.79064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1772.21327171 Eh
Final Single Point Energy -1772.22989499
CPCM Dielectric -0.02881287 Eh
Nuclear Repulsion 1694.38069172 Eh
Dispersion correction -0.016623283 Eh

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