GENERAL INFO

Title: Dicrotophos_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385055
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 1.578454
P1 O2 1.614023
P1 O5 1.474081
P1 O3 1.588037
O2 C8 1.390004
O3 C14 1.435783
O4 C15 1.436961
O6 C10 1.234114
N7 C13 1.449472
N7 C10 1.342348
N7 C12 1.448366
C8 C11 1.486941
C8 C9 1.331009
C9 H16 1.084142
C9 C10 1.481701
C11 H19 1.085650
C11 H18 1.090161
C11 H17 1.091949
C12 H20 1.085715
C12 H21 1.091956
C12 H22 1.089048
C13 H24 1.091445
C13 H25 1.089878
C13 H23 1.086120
C14 H28 1.085951
C14 H26 1.089838
C14 H27 1.089317
C15 H31 1.089169
C15 H30 1.086277
C15 H29 1.088199

Solvation input

CPCM Dielectric -0.04775742Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.92831966 Eh
Nuclear Repulsion 1261.58462637 Eh
Electronic Energy -2348.51294603 Eh
One Electron Energy -3998.13080325 Eh
Two Electron Energy 1649.61785722 Eh
Potential Energy -2169.80925181 Eh
Kinetic Energy 1082.88093215 Eh
Virial Ratio 2.00373761
Dispersion correction -0.014116469 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.04397 -13.21245 1.83153
y -6.29145 5.35867 -0.93278
z 1.36695 -1.44169 -0.07474
μ [Debye] 5.22780

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92831966 Eh
Final Single Point Energy -1086.94243613
CPCM Dielectric -0.04775742 Eh
Nuclear Repulsion 1261.58462637 Eh
Dispersion correction -0.014116469 Eh

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