GENERAL INFO

Title: Omethoate_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381934
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12NO4PS
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 C8 1.819845
S1 P2 2.084602
P2 O5 1.479598
P2 O3 1.594703
P2 O4 1.591442
O3 C10 1.432190
O4 C11 1.437805
O6 C9 1.223124
N7 H15 1.007227
N7 C9 1.333368
N7 C12 1.443335
C8 H14 1.092937
C8 C9 1.518445
C8 H13 1.087673
C10 H17 1.089524
C10 H16 1.087036
C10 H18 1.091498
C11 H20 1.089988
C11 H19 1.086847
C11 H21 1.090079
C12 H24 1.089538
C12 H22 1.090295
C12 H23 1.085773

Solvation input

CPCM Dielectric -0.03468403Eh

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 -1293.17735169 Eh
Nuclear Repulsion 1050.00051969 Eh
Electronic Energy -2343.17787138 Eh
One Electron Energy -3867.59029516 Eh
Two Electron Energy 1524.41242378 Eh
Potential Energy -2582.54334539 Eh
Kinetic Energy 1289.36599369 Eh
Virial Ratio 2.00295599
Dispersion correction -0.009496204 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.05097 1.22562 2.27659
y 1.97110 -3.24644 -1.27534
z 5.41272 -4.81865 0.59408
μ [Debye] 6.80248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17735169 Eh
Final Single Point Energy -1293.18684789
CPCM Dielectric -0.03468403 Eh
Nuclear Repulsion 1050.00051969 Eh
Dispersion correction -0.009496204 Eh

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