GENERAL INFO

Title: Omethoate_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381941
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 P2 2.084161
S1 C8 1.822102
P2 O3 1.587568
P2 O4 1.592470
P2 O5 1.477407
O3 C10 1.430695
O4 C11 1.434180
O6 C9 1.222422
N7 C12 1.443230
N7 H15 1.007626
N7 C9 1.335128
C8 H14 1.088431
C8 C9 1.516550
C8 H13 1.091213
C10 H16 1.090329
C10 H17 1.089813
C10 H18 1.087026
C11 H20 1.090692
C11 H21 1.089756
C11 H19 1.086909
C12 H24 1.089260
C12 H23 1.086613
C12 H22 1.091728

Solvation input

CPCM Dielectric -0.03379026Eh

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 -1293.17912244 Eh
Nuclear Repulsion 1064.58900982 Eh
Electronic Energy -2357.76813227 Eh
One Electron Energy -3897.19044880 Eh
Two Electron Energy 1539.42231654 Eh
Potential Energy -2582.54301208 Eh
Kinetic Energy 1289.36388964 Eh
Virial Ratio 2.00295900
Dispersion correction -0.010351081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.58661 4.12959 0.54298
y 3.31153 -3.52077 -0.20924
z -0.38309 0.85118 0.46809
μ [Debye] 1.89823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17912244 Eh
Final Single Point Energy -1293.18947352
CPCM Dielectric -0.03379026 Eh
Nuclear Repulsion 1064.58900982 Eh
Dispersion correction -0.010351081 Eh

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