GENERAL INFO

Title: Dicrotophos_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385084
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 O2 1.614417
P1 O5 1.474642
P1 O3 1.583937
P1 O4 1.579115
O2 C8 1.378180
O3 C14 1.436929
O4 C15 1.435063
O6 C10 1.234783
N7 C10 1.346633
N7 C12 1.447856
N7 C13 1.450156
C8 C11 1.486259
C8 C9 1.336323
C9 C10 1.478808
C9 H16 1.083772
C11 H19 1.083461
C11 H18 1.092026
C11 H17 1.089967
C12 H21 1.084776
C12 H22 1.090804
C12 H20 1.091435
C13 H25 1.088867
C13 H24 1.086698
C13 H23 1.092144
C14 H27 1.089471
C14 H28 1.089571
C14 H26 1.085979
C15 H30 1.089387
C15 H29 1.086158
C15 H31 1.088859

Solvation input

CPCM Dielectric -0.04553535Eh

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 -1086.92934830 Eh
Nuclear Repulsion 1233.55428462 Eh
Electronic Energy -2320.48363292 Eh
One Electron Energy -3942.11745102 Eh
Two Electron Energy 1621.63381810 Eh
Potential Energy -2169.80036144 Eh
Kinetic Energy 1082.87101313 Eh
Virial Ratio 2.00374775
Dispersion correction -0.012414747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.12305 -13.56460 0.55845
y -4.30018 2.47119 -1.82899
z -7.30997 4.60693 -2.70304
μ [Debye] 8.41618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.9293483 Eh
Final Single Point Energy -1086.94176305
CPCM Dielectric -0.04553535 Eh
Nuclear Repulsion 1233.55428462 Eh
Dispersion correction -0.012414747 Eh

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