GENERAL INFO

Title: Dicrotophos_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385099
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 O5 1.473196
P1 O2 1.608906
P1 O4 1.582516
P1 O3 1.591322
O2 C8 1.388148
O3 C14 1.433082
O4 C15 1.432850
O6 C10 1.229764
N7 C12 1.446454
N7 C13 1.449457
N7 C10 1.350169
C8 C9 1.334142
C8 C11 1.485991
C9 C10 1.479426
C9 H16 1.082316
C11 H18 1.084623
C11 H17 1.090045
C11 H19 1.092462
C12 H21 1.091936
C12 H20 1.092242
C12 H22 1.085018
C13 H23 1.093162
C13 H24 1.088835
C13 H25 1.087786
C14 H28 1.090651
C14 H27 1.090053
C14 H26 1.087691
C15 H30 1.090261
C15 H31 1.087021
C15 H29 1.089687

Solvation input

CPCM Dielectric -0.03691332Eh

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 -1086.93178311 Eh
Nuclear Repulsion 1248.06975034 Eh
Electronic Energy -2335.00153345 Eh
One Electron Energy -3971.36854084 Eh
Two Electron Energy 1636.36700738 Eh
Potential Energy -2169.81367189 Eh
Kinetic Energy 1082.88188878 Eh
Virial Ratio 2.00373992
Dispersion correction -0.012434836 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.16711 -11.83239 0.33472
y 9.36681 -6.48325 2.88356
z -5.99485 3.49736 -2.49749
μ [Debye] 9.73359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93178311 Eh
Final Single Point Energy -1086.94421795
CPCM Dielectric -0.03691332 Eh
Nuclear Repulsion 1248.06975034 Eh
Dispersion correction -0.012434836 Eh

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