GENERAL INFO

Title: Dicrotophos_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385128
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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 1.585667
P1 O5 1.474319
P1 O4 1.584398
P1 O2 1.609220
O2 C8 1.375241
O3 C14 1.432747
O4 C15 1.433482
O6 C10 1.230694
N7 C13 1.448800
N7 C12 1.445786
N7 C10 1.350453
C8 C11 1.487294
C8 C9 1.336890
C9 C10 1.478230
C9 H16 1.083471
C11 H18 1.084042
C11 H19 1.091518
C11 H17 1.090656
C12 H22 1.091803
C12 H20 1.086019
C12 H21 1.093369
C13 H24 1.087297
C13 H23 1.089884
C13 H25 1.093584
C14 H26 1.089882
C14 H28 1.091133
C14 H27 1.087555
C15 H31 1.087254
C15 H30 1.090221
C15 H29 1.090702

Solvation input

CPCM Dielectric -0.03400122Eh

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 -1086.93242108 Eh
Nuclear Repulsion 1224.28062910 Eh
Electronic Energy -2311.21305018 Eh
One Electron Energy -3923.92942744 Eh
Two Electron Energy 1612.71637726 Eh
Potential Energy -2169.81416831 Eh
Kinetic Energy 1082.88174723 Eh
Virial Ratio 2.00374064
Dispersion correction -0.011832305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.09136 -10.60218 -0.51082
y -3.73692 1.94041 -1.79652
z -4.47546 2.53039 -1.94507
μ [Debye] 6.85424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93242108 Eh
Final Single Point Energy -1086.94425338
CPCM Dielectric -0.03400122 Eh
Nuclear Repulsion 1224.2806291 Eh
Dispersion correction -0.011832305 Eh

Report data Creative Commons License
This HTML file Creative Commons License