GENERAL INFO

Title: Dicrotophos_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385126
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 O2 1.615590
P1 O5 1.471789
P1 O3 1.584732
P1 O4 1.580431
O2 C8 1.374892
O3 C14 1.434133
O4 C15 1.432510
O6 C10 1.230314
N7 C13 1.448050
N7 C12 1.446212
N7 C10 1.350028
C8 C11 1.486676
C8 C9 1.336900
C9 H16 1.084002
C9 C10 1.480177
C11 H19 1.083955
C11 H18 1.092533
C11 H17 1.090337
C12 H21 1.085458
C12 H22 1.091772
C12 H20 1.092627
C13 H25 1.089739
C13 H24 1.087292
C13 H23 1.093382
C14 H27 1.090682
C14 H28 1.090245
C14 H26 1.087193
C15 H30 1.090051
C15 H29 1.086917
C15 H31 1.089499

Solvation input

CPCM Dielectric -0.03564716Eh

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 -1086.93239288 Eh
Nuclear Repulsion 1232.39255451 Eh
Electronic Energy -2319.32494739 Eh
One Electron Energy -3939.73884989 Eh
Two Electron Energy 1620.41390249 Eh
Potential Energy -2169.80503703 Eh
Kinetic Energy 1082.87264415 Eh
Virial Ratio 2.00374905
Dispersion correction -0.012313984 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.83347 -13.40724 0.42624
y -4.32665 2.57644 -1.75021
z -7.49263 4.94310 -2.54953
μ [Debye] 7.93473

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93239288 Eh
Final Single Point Energy -1086.94470686
CPCM Dielectric -0.03564716 Eh
Nuclear Repulsion 1232.39255451 Eh
Dispersion correction -0.012313984 Eh

Report data Creative Commons License
This HTML file Creative Commons License