GENERAL INFO

Title: Dicrotophos_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385122
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 O4 1.586421
P1 O5 1.475513
P1 O2 1.610756
P1 O3 1.585899
O2 C8 1.380617
O3 C14 1.433603
O4 C15 1.434765
O6 C10 1.228702
N7 C13 1.447660
N7 C12 1.445927
N7 C10 1.347286
C8 C9 1.333116
C8 C11 1.485349
C9 H16 1.083895
C9 C10 1.483517
C11 H17 1.084551
C11 H18 1.092441
C11 H19 1.091576
C12 H20 1.090701
C12 H22 1.093205
C12 H21 1.086498
C13 H24 1.092761
C13 H25 1.090863
C13 H23 1.086987
C14 H27 1.089782
C14 H28 1.087113
C14 H26 1.090695
C15 H30 1.086967
C15 H31 1.090376
C15 H29 1.089842

Solvation input

CPCM Dielectric -0.03365709Eh

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 -1086.93372442 Eh
Nuclear Repulsion 1252.25587943 Eh
Electronic Energy -2339.18960385 Eh
One Electron Energy -3979.82169547 Eh
Two Electron Energy 1640.63209162 Eh
Potential Energy -2169.81679468 Eh
Kinetic Energy 1082.88307027 Eh
Virial Ratio 2.00374062
Dispersion correction -0.012741944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.56325 -8.85572 -1.29247
y 5.34630 -3.81677 1.52953
z -3.06662 2.83530 -0.23133
μ [Debye] 5.12375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93372442 Eh
Final Single Point Energy -1086.94646636
CPCM Dielectric -0.03365709 Eh
Nuclear Repulsion 1252.25587943 Eh
Dispersion correction -0.012741944 Eh

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