GENERAL INFO

Title: Monocrotophos_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381997
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 1.581036
P1 O5 1.471581
P1 O2 1.621218
P1 O4 1.583312
O2 C8 1.371141
O3 C12 1.433807
O4 C13 1.434573
O6 C11 1.228180
N7 C14 1.440554
N7 H19 1.007141
N7 C11 1.345996
C8 C9 1.339200
C8 C10 1.485771
C9 C11 1.478725
C9 H15 1.083080
C10 H16 1.092211
C10 H17 1.082247
C10 H18 1.092258
C12 H21 1.090216
C12 H22 1.086931
C12 H20 1.089545
C13 H25 1.086819
C13 H23 1.089769
C13 H24 1.090146
C14 H28 1.087058
C14 H26 1.092525
C14 H27 1.088717

Solvation input

CPCM Dielectric -0.03628602Eh

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 -1047.63043590 Eh
Nuclear Repulsion 1119.30868626 Eh
Electronic Energy -2166.93912216 Eh
One Electron Energy -3661.87851601 Eh
Two Electron Energy 1494.93939386 Eh
Potential Energy -2091.40898680 Eh
Kinetic Energy 1043.77855090 Eh
Virial Ratio 2.00369033
Dispersion correction -0.010638051 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.86153 -7.12775 -1.26622
y -2.67054 3.05448 0.38395
z -3.89718 2.63836 -1.25882
μ [Debye] 4.64207

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.6304359 Eh
Final Single Point Energy -1047.64107395
CPCM Dielectric -0.03628602 Eh
Nuclear Repulsion 1119.30868626 Eh
Dispersion correction -0.010638051 Eh

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