GENERAL INFO

Title: Dicrotophos_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385093
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 1.585078
P1 O5 1.475918
P1 O2 1.607652
P1 O3 1.586590
O2 C8 1.390241
O3 C14 1.432978
O4 C15 1.432805
O6 C10 1.227413
N7 C12 1.447680
N7 C10 1.345393
N7 C13 1.445930
C8 C11 1.486204
C8 C9 1.328727
C9 H16 1.084486
C9 C10 1.489114
C11 H17 1.092299
C11 H19 1.086831
C11 H18 1.091016
C12 H22 1.085375
C12 H21 1.089973
C12 H20 1.092591
C13 H25 1.092146
C13 H24 1.091730
C13 H23 1.085260
C14 H26 1.086799
C14 H27 1.090191
C14 H28 1.089868
C15 H31 1.089353
C15 H29 1.086625
C15 H30 1.089714

Solvation input

CPCM Dielectric -0.03616092Eh

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 -1086.93136965 Eh
Nuclear Repulsion 1245.37044248 Eh
Electronic Energy -2332.30181213 Eh
One Electron Energy -3966.04681158 Eh
Two Electron Energy 1633.74499945 Eh
Potential Energy -2169.82376974 Eh
Kinetic Energy 1082.89240009 Eh
Virial Ratio 2.00372980
Dispersion correction -0.012963813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.73679 -10.74854 -0.01175
y -2.63657 0.81907 -1.81749
z -6.87188 5.21388 -1.65800
μ [Debye] 6.25323

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93136965 Eh
Final Single Point Energy -1086.94433346
CPCM Dielectric -0.03616092 Eh
Nuclear Repulsion 1245.37044248 Eh
Dispersion correction -0.012963813 Eh

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