GENERAL INFO

Title: Dicrotophos_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385068
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 1.582607
P1 O5 1.476183
P1 O3 1.591341
P1 O2 1.605658
O2 C8 1.391401
O3 C14 1.436160
O4 C15 1.435882
O6 C10 1.232180
N7 C12 1.449072
N7 C13 1.447888
N7 C10 1.341001
C8 C9 1.326602
C8 C11 1.487351
C9 C10 1.488732
C9 H16 1.084688
C11 H18 1.086874
C11 H19 1.090442
C11 H17 1.092376
C12 H20 1.091374
C12 H21 1.084843
C12 H22 1.090505
C13 H24 1.085015
C13 H25 1.090813
C13 H23 1.091328
C14 H28 1.089409
C14 H26 1.089902
C14 H27 1.086327
C15 H29 1.086210
C15 H30 1.089280
C15 H31 1.089539

Solvation input

CPCM Dielectric -0.04751120Eh

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 -1086.92828225 Eh
Nuclear Repulsion 1247.05080709 Eh
Electronic Energy -2333.97908934 Eh
One Electron Energy -3969.08978067 Eh
Two Electron Energy 1635.11069133 Eh
Potential Energy -2169.80599415 Eh
Kinetic Energy 1082.87771190 Eh
Virial Ratio 2.00374056
Dispersion correction -0.013609481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.27533 -7.03711 -1.76178
y -1.67010 1.34940 -0.32070
z -8.29830 6.74917 -1.54913
μ [Debye] 6.01850

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92828225 Eh
Final Single Point Energy -1086.94189173
CPCM Dielectric -0.0475112 Eh
Nuclear Repulsion 1247.05080709 Eh
Dispersion correction -0.013609481 Eh

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