GENERAL INFO

Title: Monocrotophos_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381994
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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
P1 O3 1.584807
P1 O5 1.471864
P1 O2 1.620587
P1 O4 1.579630
O2 C8 1.375345
O3 C12 1.434472
O4 C13 1.432896
O6 C11 1.228843
N7 C11 1.346699
N7 C14 1.440294
N7 H19 1.007310
C8 C10 1.486181
C8 C9 1.338553
C9 C11 1.476769
C9 H15 1.085154
C10 H18 1.091988
C10 H16 1.083144
C10 H17 1.091693
C12 H20 1.091201
C12 H22 1.087766
C12 H21 1.090375
C13 H25 1.086903
C13 H23 1.090225
C13 H24 1.089479
C14 H27 1.091777
C14 H26 1.085871
C14 H28 1.090310

Solvation input

CPCM Dielectric -0.03813692Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1047.62942089 Eh
Nuclear Repulsion 1107.76443699 Eh
Electronic Energy -2155.39385788 Eh
One Electron Energy -3638.80985846 Eh
Two Electron Energy 1483.41600058 Eh
Potential Energy -2091.40298052 Eh
Kinetic Energy 1043.77355963 Eh
Virial Ratio 2.00369415
Dispersion correction -0.010596562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.63632 -9.44442 0.19190
y -1.24870 1.61132 0.36262
z -6.66316 3.18073 -3.48243
μ [Debye] 8.91284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62942089 Eh
Final Single Point Energy -1047.64001745
CPCM Dielectric -0.03813692 Eh
Nuclear Repulsion 1107.76443699 Eh
Dispersion correction -0.010596562 Eh

Report data Creative Commons License
This HTML file Creative Commons License