GENERAL INFO

Title: Omethoate_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381940
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 2.074124
S1 C8 1.824711
P2 O5 1.481062
P2 O3 1.592885
P2 O4 1.594785
O3 C10 1.434753
O4 C11 1.432320
O6 C9 1.221709
N7 H15 1.007282
N7 C9 1.336705
N7 C12 1.442857
C8 H13 1.090884
C8 H14 1.089077
C8 C9 1.516231
C10 H18 1.089737
C10 H17 1.090868
C10 H16 1.086890
C11 H19 1.087128
C11 H20 1.091225
C11 H21 1.089725
C12 H22 1.089607
C12 H24 1.086571
C12 H23 1.091907

Solvation input

CPCM Dielectric -0.03615424Eh

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 -1293.17814281 Eh
Nuclear Repulsion 1059.49760670 Eh
Electronic Energy -2352.67574951 Eh
One Electron Energy -3886.85635078 Eh
Two Electron Energy 1534.18060126 Eh
Potential Energy -2582.54172408 Eh
Kinetic Energy 1289.36358127 Eh
Virial Ratio 2.00295848
Dispersion correction -0.010375608 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.22850 3.90031 0.67181
y 8.40136 -7.21281 1.18855
z 2.81456 -1.48166 1.33290
μ [Debye] 4.84985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17814281 Eh
Final Single Point Energy -1293.18851842
CPCM Dielectric -0.03615424 Eh
Nuclear Repulsion 1059.4976067 Eh
Dispersion correction -0.010375608 Eh

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