GENERAL INFO

Title: Omethoate_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381922
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 2.072906
S1 C8 1.823715
P2 O5 1.480941
P2 O3 1.595674
P2 O4 1.588136
O3 C10 1.436751
O4 C11 1.440392
O6 C9 1.227399
N7 C9 1.331578
N7 H15 1.007920
N7 C12 1.445130
C8 H13 1.087680
C8 H14 1.093114
C8 C9 1.517928
C10 H18 1.088802
C10 H16 1.090497
C10 H17 1.086074
C11 H19 1.086271
C11 H21 1.088778
C11 H20 1.089483
C12 H23 1.090671
C12 H22 1.085643
C12 H24 1.088824

Solvation input

CPCM Dielectric -0.04639814Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1293.17652671 Eh
Nuclear Repulsion 1062.46100369 Eh
Electronic Energy -2355.63753041 Eh
One Electron Energy -3892.16683414 Eh
Two Electron Energy 1536.52930374 Eh
Potential Energy -2582.53307857 Eh
Kinetic Energy 1289.35655185 Eh
Virial Ratio 2.00296270
Dispersion correction -0.010925927 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.27541 6.11032 -1.16508
y 5.68909 -5.03110 0.65799
z -6.64868 6.71758 0.06890
μ [Debye] 3.40555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1293.17652671 Eh
Final Single Point Energy -1293.18745264
CPCM Dielectric -0.04639814 Eh
Nuclear Repulsion 1062.46100369 Eh
Dispersion correction -0.010925927 Eh

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