GENERAL INFO

Title: Monocrotophos_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381976
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 1.587053
P1 O5 1.474868
P1 O4 1.585104
P1 O2 1.611323
O2 C8 1.379175
O3 C12 1.434084
O4 C13 1.434564
O6 C11 1.228922
N7 C14 1.441656
N7 H19 1.006570
N7 C11 1.343957
C8 C9 1.336402
C8 C10 1.486263
C9 H15 1.084777
C9 C11 1.476794
C10 H18 1.091935
C10 H16 1.083579
C10 H17 1.090970
C12 H21 1.090871
C12 H20 1.086946
C12 H22 1.089577
C13 H23 1.086725
C13 H25 1.089603
C13 H24 1.090469
C14 H26 1.092278
C14 H27 1.087229
C14 H28 1.090574

Solvation input

CPCM Dielectric -0.03661464Eh

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 -1047.63000542 Eh
Nuclear Repulsion 1102.56953298 Eh
Electronic Energy -2150.19953840 Eh
One Electron Energy -3628.79315255 Eh
Two Electron Energy 1478.59361415 Eh
Potential Energy -2091.41585644 Eh
Kinetic Energy 1043.78585102 Eh
Virial Ratio 2.00368290
Dispersion correction -0.010276114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.39677 -6.91288 -0.51611
y 0.64556 0.03669 0.68225
z -0.97708 -1.28229 -2.25936
μ [Debye] 6.14072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.63000542 Eh
Final Single Point Energy -1047.64028153
CPCM Dielectric -0.03661464 Eh
Nuclear Repulsion 1102.56953298 Eh
Dispersion correction -0.010276114 Eh

Report data Creative Commons License
This HTML file Creative Commons License